GENERAL INFO
Title:
/Silver ATS1_A
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/922
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Besora, Maria
Formula:
C 36 H 46 N 2 O 2 Ag 1
Calculation type:
Geometry optimization TS
Method(s):
RB97D - Grimme-D2
Temperature
298.150 298.150 K
Pressure
1.00000 1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Benzene
Eps= 2.270600
Eps(inf)= 2.253301
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1804.21053468
Eh
Zero-point correction
0.729236
Eh
Thermal correction to Energy
0.772273
Eh
Thermal correction to Enthalpy
0.773217
Eh
Thermal correction to Gibbs Free Energy
0.654639
Eh
Sum of electronic and zero-point Energies
-1803.481299
Eh
Sum of electronic and thermal Energies
-1803.438262
Eh
Sum of electronic and thermal Enthalpies
-1803.437318
Eh
Sum of electronic and thermal Free Energies
-1803.555895
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-107.4580
25.2134
32.5125
36.3476
40.3318
44.6875
47.1666
53.5817
63.7692
65.1505
72.6863
74.4344
79.1059
87.4838
88.0647
97.9655
103.0577
106.6396
110.9136
114.3743
128.4666
137.8444
140.8678
146.9740
152.7811
166.6410
174.0329
176.5418
198.8389
208.4164
226.2955
228.4773
236.0080
242.5196
246.0493
256.8706
258.9397
262.2038
266.2886
272.2896
276.4112
284.5044
288.5471
291.4616
300.4240
305.4900
309.8956
314.9246
321.3018
326.9242
332.6576
342.7820
344.5663
396.2580
400.6372
401.4267
417.6146
434.4148
436.0072
443.6876
472.5767
503.4584
517.4241
519.1501
542.6066
561.9765
568.0336
572.9984
580.6795
583.1979
606.1696
613.0140
622.9054
625.8158
630.9705
654.2936
674.1977
687.1453
720.7734
722.5595
725.5153
738.5014
740.4889
747.4170
756.5860
792.0900
794.6337
795.3669
797.4392
799.4429
817.6205
846.3326
853.9859
872.8426
874.7161
887.1408
889.5181
895.9397
909.9770
917.6052
919.3743
922.5534
926.8790
929.3038
939.9853
942.0172
944.8698
948.4968
951.4133
952.3351
954.8591
958.5289
960.3112
962.3749
967.8698
969.3992
987.4683
995.3402
1024.7338
1041.2678
1042.9809
1049.4952
1059.7674
1063.5409
1070.4772
1078.7562
1092.7053
1095.1947
1097.4185
1098.2450
1100.3712
1116.9381
1119.1661
1128.7661
1132.4353
1148.3823
1151.5603
1153.9135
1157.0811
1162.6393
1166.8923
1175.6827
1179.6534
1181.1589
1181.7469
1200.8500
1207.9514
1233.2944
1251.7918
1255.5964
1258.4146
1301.1515
1305.6559
1308.2993
1311.4205
1312.7339
1314.9074
1318.9806
1322.6200
1324.4907
1341.4386
1345.3732
1347.7945
1366.8041
1378.1453
1379.8673
1382.3364
1384.6971
1385.4967
1388.6119
1392.5027
1402.2625
1405.0263
1409.7630
1411.1221
1411.5696
1418.2215
1451.0015
1458.6820
1460.3672
1461.3193
1462.3170
1463.2333
1465.1364
1469.2194
1470.2496
1470.7331
1471.2654
1472.3171
1476.5690
1477.7146
1478.1794
1481.5097
1483.0523
1484.3142
1486.7618
1487.4114
1489.1893
1491.5796
1492.5304
1498.5429
1532.4294
1549.3584
1595.6180
1597.1714
1598.1149
1599.3742
1625.9149
1716.9554
2955.6967
2958.4689
2958.6431
2961.1458
2962.4035
2965.1807
2966.2280
2967.6742
2992.1087
3000.1980
3009.3618
3011.7539
3020.9767
3029.2450
3039.8628
3044.4118
3045.4589
3046.8556
3047.4206
3048.0886
3048.7195
3050.5963
3051.9522
3053.9811
3055.0313
3055.2356
3055.3439
3056.9316
3058.8200
3060.3464
3085.2590
3122.6185
3123.3070
3124.4479
3129.0006
3140.0026
3140.1714
3143.2963
3149.1299
3151.4996
3151.9026
3154.1360
3166.4274
3173.2208
3235.3387
3254.0146
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6626
-1.0245
-1.1653
2.2741
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-202.0966
-217.1669
-225.8877
2.6319
-3.0344
-8.0236
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1804.21053468
Eh
Zero-point correction
0.729236
Eh
Thermal correction to Energy
0.772273
Eh
Thermal correction to Enthalpy
0.773217
Eh
Thermal correction to Gibbs Free Energy
0.654639
Eh
Sum of electronic and zero-point Energies
-1803.481299
Eh
Sum of electronic and thermal Energies
-1803.438262
Eh
Sum of electronic and thermal Enthalpies
-1803.437318
Eh
Sum of electronic and thermal Free Energies
-1803.555895
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-107.4573
25.2135
32.5125
36.3474
40.3316
44.6871
47.1663
53.5816
63.7693
65.1506
72.6865
74.4345
79.1058
87.4837
88.0652
97.9657
103.0577
106.6396
110.9134
114.3742
128.4666
137.8443
140.8677
146.9739
152.7810
166.6409
174.0321
176.5418
198.8388
208.4162
226.2954
228.4769
236.0080
242.5197
246.0490
256.8707
258.9403
262.2047
266.2889
272.2897
276.4112
284.5047
288.5474
291.4612
300.4239
305.4901
309.8957
314.9245
321.3019
326.9241
332.6576
342.7820
344.5666
396.2581
400.6373
401.4268
417.6147
434.4148
436.0073
443.6876
472.5768
503.4581
517.4242
519.1502
542.6066
561.9767
568.0337
572.9984
580.6795
583.1978
606.1696
613.0137
622.9053
625.8157
630.9706
654.2932
674.1976
687.1448
720.7734
722.5607
725.5154
738.5014
740.4887
747.4165
756.5857
792.0895
794.6336
795.3667
797.4392
799.4429
817.6208
846.3326
853.9862
872.8427
874.7161
887.1408
889.5179
895.9400
909.9771
917.6054
919.3745
922.5533
926.8791
929.3038
939.9854
942.0172
944.8698
948.4968
951.4132
952.3352
954.8591
958.5288
960.3114
962.3750
967.8700
969.4000
987.4685
995.3408
1024.7335
1041.2678
1042.9809
1049.4951
1059.7676
1063.5409
1070.4772
1078.7561
1092.7054
1095.1948
1097.4185
1098.2450
1100.3712
1116.9379
1119.1660
1128.7661
1132.4347
1148.3832
1151.5604
1153.9135
1157.0815
1162.6392
1166.8924
1175.6829
1179.6532
1181.1586
1181.7466
1200.8506
1207.9514
1233.2944
1251.7918
1255.5964
1258.4148
1301.1513
1305.6557
1308.2993
1311.4203
1312.7340
1314.9076
1318.9805
1322.6195
1324.4907
1341.4389
1345.3732
1347.7947
1366.8037
1378.1454
1379.8675
1382.3364
1384.6971
1385.4966
1388.6118
1392.5028
1402.2627
1405.0271
1409.7627
1411.1221
1411.5695
1418.2213
1451.0019
1458.6823
1460.3672
1461.3196
1462.3172
1463.2333
1465.1370
1469.2193
1470.2497
1470.7331
1471.2654
1472.3173
1476.5690
1477.7142
1478.1794
1481.5098
1483.0522
1484.3144
1486.7620
1487.4114
1489.1894
1491.5792
1492.5313
1498.5423
1532.4295
1549.3583
1595.6181
1597.1714
1598.1149
1599.3742
1625.9151
1716.9578
2955.6963
2958.4688
2958.6431
2961.1459
2962.4035
2965.1809
2966.2280
2967.6742
2992.1086
3000.1980
3009.3619
3011.7538
3020.9767
3029.2452
3039.8625
3044.4117
3045.4588
3046.8555
3047.4206
3048.0886
3048.7195
3050.5965
3051.9521
3053.9811
3055.0314
3055.2356
3055.3441
3056.9312
3058.8200
3060.3463
3085.2590
3122.6185
3123.3069
3124.4479
3129.0006
3140.0027
3140.1714
3143.2963
3149.1299
3151.4995
3151.9027
3154.1360
3166.4272
3173.2209
3235.3386
3254.0145
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6480
-1.0311
-1.1696
2.2688
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-202.1271
-217.1693
-225.8784
2.6003
-3.0295
-8.0252
Report data
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