GENERAL INFO
Title:
A-TSInt9a-10a
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/59853
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Escofet, Imma
Formula:
C67H69AuN2O3PS
Calculation type:
Geometry optimization TS
Method(s):
RBP86 - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
UFF
Solvent
DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3805.34461251
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-12.4686
30.4556
-22.6381
39.9436
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-358.3270
-202.9481
-312.4383
-34.1591
62.6649
-173.7937
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3805.34461251
Eh
Zero-point correction
1.182633
Eh
Thermal correction to Energy
1.247381
Eh
Thermal correction to Enthalpy
1.248325
Eh
Thermal correction to Gibbs Free Energy
1.081870
Eh
Sum of electronic and zero-point Energies
-3804.161979
Eh
Sum of electronic and thermal Energies
-3804.097231
Eh
Sum of electronic and thermal Enthalpies
-3804.096287
Eh
Sum of electronic and thermal Free Energies
-3804.262743
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-162.2432
13.5173
18.2504
19.0584
25.1199
26.0219
30.6740
33.7897
36.7873
38.5039
42.4135
45.9210
48.3370
50.1166
54.5088
58.0115
62.9790
65.3765
66.5770
71.7263
73.9745
74.9458
81.6082
86.1021
91.1490
96.5486
101.7927
110.1358
111.2388
118.8979
125.3540
126.2059
131.1014
134.2263
156.4954
159.6763
166.1668
166.8836
173.4062
179.8903
183.6981
184.8745
196.9720
203.6612
210.6658
223.7784
224.2633
232.0656
237.0787
251.2692
265.1104
271.5255
272.9539
282.2958
293.7248
294.1874
307.6200
315.1759
325.2089
331.6319
334.6815
335.9291
339.2784
347.7034
349.6755
355.5539
360.1969
374.6603
376.8002
393.9084
395.8814
398.4026
399.7138
402.4811
402.8828
404.1151
404.8110
406.5026
408.8972
416.7794
420.9292
432.8194
445.0413
446.6766
448.2745
449.7705
453.0183
454.5171
470.8787
472.3379
481.1233
498.7535
504.9263
506.8837
509.2947
515.5439
517.3949
521.8537
522.7908
534.9395
545.5993
546.9698
556.1601
562.2418
567.6803
601.3529
603.8624
609.3136
610.6720
613.6788
626.3644
632.8089
632.9186
638.2818
639.2933
640.0877
642.4440
648.3718
667.6427
671.1527
674.0984
675.3955
678.0540
689.9583
691.3263
697.0931
699.4635
703.4743
710.9723
728.0822
728.4558
733.3282
736.2059
738.5568
739.2216
745.1645
750.3632
755.4420
761.1607
762.1988
766.8971
782.3041
797.5067
801.3052
805.7240
806.0290
808.3960
810.9216
812.7254
816.9938
824.7131
825.0379
825.0944
831.6756
846.2111
849.4791
851.9761
857.1022
862.7232
863.3136
872.0765
875.8973
877.7659
878.6229
879.7945
882.8464
886.5787
887.5452
891.0197
903.8044
909.5036
920.3817
922.3998
924.0416
925.1993
926.3719
927.5978
930.0456
932.1743
933.0328
934.8515
937.1182
943.9661
945.0980
955.0006
957.1254
957.9023
958.1269
958.3890
958.7474
961.2806
962.1446
963.2887
965.0973
966.5491
972.5456
979.2830
980.7794
984.7689
987.8443
1015.5293
1018.4583
1021.4626
1024.9272
1025.3891
1028.6343
1030.9546
1032.2395
1033.4026
1033.5471
1034.3076
1036.2034
1036.7781
1037.1574
1040.2262
1040.6543
1052.0265
1053.1831
1062.0601
1069.6673
1084.5881
1086.6074
1089.7329
1095.6029
1097.2519
1098.0516
1098.3322
1098.8037
1099.9660
1101.1178
1101.7676
1102.3256
1111.9239
1112.5172
1122.2048
1124.7384
1131.0075
1138.4922
1149.1175
1154.5678
1162.9565
1163.1520
1163.5827
1163.9595
1168.6613
1171.0909
1172.1909
1175.7743
1177.3428
1180.2980
1180.5186
1183.2986
1184.1341
1185.9854
1187.7678
1188.3962
1197.3910
1200.8331
1217.9292
1231.3351
1237.8104
1240.1597
1243.1346
1247.4447
1252.9671
1254.6416
1258.8035
1259.7362
1263.9922
1265.1924
1276.6967
1279.6933
1283.7401
1284.9323
1285.7491
1286.5992
1287.8160
1292.4768
1293.6130
1294.3820
1294.6376
1297.5273
1300.3999
1302.6849
1307.3951
1308.4520
1310.5719
1313.0608
1314.5356
1315.9706
1316.2659
1318.6835
1329.0463
1333.0142
1340.7027
1341.7819
1343.2823
1343.6427
1343.8762
1345.4297
1350.3008
1354.1518
1356.6708
1357.3066
1362.4066
1365.4502
1365.9878
1368.5748
1369.3411
1371.3034
1376.7202
1383.7165
1390.4707
1426.6482
1430.8954
1437.5433
1445.2115
1448.4305
1449.6970
1450.7232
1452.0331
1453.0345
1453.7961
1456.3458
1462.0354
1464.2273
1464.6033
1466.4393
1466.7006
1466.9258
1467.3782
1468.1105
1469.4929
1470.8649
1472.5748
1474.3809
1474.7133
1480.9607
1490.2142
1493.0244
1493.8146
1496.9490
1515.7560
1555.5967
1567.1469
1575.8360
1585.0564
1585.2306
1587.9948
1588.3278
1590.0609
1591.2796
1592.6817
1606.9369
1607.9627
1617.2338
1784.9409
2885.2321
2934.5598
2943.8999
2944.2547
2945.7369
2945.7656
2946.6720
2947.1943
2947.4177
2948.8172
2963.1346
2967.7816
2968.1437
2969.7861
2970.7689
2972.2586
2974.7792
2978.1805
2984.7676
2986.3535
2987.9846
2989.5561
2989.7721
2990.7668
2991.6134
2992.6643
2993.3164
2994.2218
2999.5377
3004.8156
3007.6890
3015.2284
3017.9076
3033.2346
3045.9865
3046.2843
3049.4985
3065.0584
3092.5969
3100.5560
3103.3019
3108.9517
3111.0767
3111.3026
3112.0545
3112.6993
3118.6126
3118.8431
3119.6787
3120.1263
3123.3429
3125.3384
3127.2308
3127.5176
3129.6678
3130.0419
3130.9905
3132.0491
3138.4640
3139.6829
3139.9647
3140.1884
3146.1582
3149.1692
3153.4248
3155.5732
3156.2870
3162.8803
3357.1690
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-12.4686
30.4556
-22.6381
39.9436
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-358.3269
-202.9484
-312.4384
-34.1592
62.6649
-173.7938
Report data
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