GENERAL INFO
Title:
TSInt1-2a
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/37198
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Escofet, Imma
Formula:
C57H63F6AuFeO2P
Calculation type:
Geometry optimization TS
Method(s):
RBP86 - Grimme-D3
Temperature
273.150 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:
-3560.78637427
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
48.1662
72.7066
32.3281
93.0126
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
90.0310
737.9029
-153.8185
747.6934
332.2929
473.5684
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3560.78637427
Eh
Zero-point correction
1.042663
Eh
Thermal correction to Energy
1.101790
Eh
Thermal correction to Enthalpy
1.102655
Eh
Thermal correction to Gibbs Free Energy
0.951067
Eh
Sum of electronic and zero-point Energies
-3559.743711
Eh
Sum of electronic and thermal Energies
-3559.684584
Eh
Sum of electronic and thermal Enthalpies
-3559.683719
Eh
Sum of electronic and thermal Free Energies
-3559.835308
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-194.5856
8.9872
14.7315
25.6729
26.3483
29.0056
32.0271
35.5634
41.4624
43.7883
45.3364
46.8964
53.3683
54.7842
56.8239
59.2894
60.3209
63.9603
65.2021
69.0247
71.5605
76.5233
82.9697
85.3225
88.8881
91.6737
98.6185
103.8121
106.2019
107.2506
111.0317
120.1031
124.0174
127.4618
132.2311
135.4573
136.8383
140.6221
147.8858
151.5511
153.5566
157.8516
164.8537
167.5341
174.2146
184.5020
192.8600
199.5373
204.4934
219.8758
222.8881
231.2119
232.2483
235.9840
240.2423
243.7459
245.8729
256.8551
257.9731
260.5164
263.6291
264.1926
265.4553
273.5262
283.7648
290.0114
295.5527
296.5403
303.4916
304.1177
305.8841
311.6371
322.0203
328.8817
335.3639
342.9371
345.2064
349.2088
351.3444
365.4564
369.2493
378.9753
382.6328
387.4289
390.4699
396.1809
397.6911
401.1060
407.7127
409.3676
416.7751
421.6388
424.1224
425.8522
434.8957
435.6345
445.8414
459.4702
470.1146
472.5752
479.1804
482.5789
486.9729
493.4175
503.5259
507.3166
507.9275
518.8513
523.8106
526.5038
533.6100
542.0379
543.2149
546.9823
568.0359
570.8985
571.5469
576.2245
592.7014
592.9805
604.0800
615.7595
618.1348
621.4919
633.6375
635.9511
642.2542
647.0443
649.5512
650.7445
662.4657
690.2789
694.7935
699.0735
708.4619
730.6191
737.3504
740.0828
742.2836
750.0513
778.0748
788.9061
793.0533
794.9251
797.1683
806.4046
808.7461
813.3216
814.5725
820.5196
823.6853
827.8208
831.5441
834.0307
838.8746
843.8671
858.8253
862.4092
871.5962
872.8317
874.9826
875.9649
883.2079
886.0692
889.0676
893.3061
897.3197
901.9880
908.7511
913.4283
916.2488
918.9271
926.7257
928.6928
930.4312
934.0490
935.4092
935.8206
936.5107
941.0110
948.8456
952.1967
953.4406
956.3290
957.3625
962.8137
971.5859
984.1162
986.3854
989.9002
996.2265
1003.2387
1004.0011
1008.8717
1012.3273
1014.4703
1024.9808
1025.3234
1027.9312
1030.9164
1031.9524
1037.1603
1045.1069
1046.2596
1056.9996
1057.8047
1065.5142
1072.8657
1074.5763
1084.4362
1085.3210
1086.7536
1091.7198
1097.9622
1099.2559
1103.3898
1109.2864
1110.2523
1113.7820
1123.7855
1124.4617
1138.8922
1143.2259
1148.4245
1155.1789
1156.6766
1162.4013
1163.3160
1166.5038
1167.8000
1169.5031
1172.3496
1183.2744
1184.4038
1187.7234
1189.3307
1196.6547
1198.9506
1199.7057
1210.4840
1212.8007
1218.8435
1231.8309
1232.9007
1234.8960
1241.7205
1247.8430
1255.8644
1256.8006
1265.5753
1273.7369
1282.6410
1290.2087
1300.7645
1303.4042
1308.0404
1322.9749
1326.4642
1337.8445
1342.3471
1346.0121
1351.1018
1354.4336
1355.2383
1361.4268
1361.9924
1367.6169
1369.6942
1374.3095
1376.0394
1376.7908
1381.3887
1382.8565
1391.3371
1404.4962
1409.1602
1411.3645
1413.5831
1414.2432
1421.3429
1427.6533
1434.0028
1436.6076
1438.0165
1440.8000
1442.7433
1446.4143
1446.8501
1448.2014
1451.8721
1454.5725
1454.8100
1455.0521
1457.0233
1458.6715
1459.4468
1461.2964
1462.4161
1464.7002
1468.3742
1470.1730
1475.2962
1476.1685
1479.2554
1479.5163
1484.3003
1485.2365
1486.0947
1487.2677
1488.9415
1492.7848
1497.0885
1501.3451
1504.0485
1558.5342
1561.9273
1565.5551
1574.8776
1592.4055
1598.0328
1601.0984
1605.3963
1609.2826
1745.0292
2891.6164
2911.5910
2925.3883
2932.0352
2955.6559
2960.7606
2961.4750
2963.8460
2966.9936
2975.1673
2976.1621
2976.3593
2977.5034
2981.7584
2985.1177
2987.5053
2992.8398
3021.2914
3023.5956
3029.4788
3030.4887
3036.6125
3041.1978
3044.1030
3045.3850
3046.2336
3048.4074
3050.9822
3054.3327
3058.0941
3060.8201
3070.1174
3076.0456
3077.8928
3081.0220
3084.0142
3091.4291
3096.8580
3102.4525
3108.7626
3109.7597
3113.9303
3116.0714
3116.2180
3123.3226
3126.5049
3128.4484
3132.4146
3137.2731
3137.9104
3138.8550
3143.4742
3145.9341
3162.0301
3162.6467
3167.4054
3171.4319
3173.7994
3178.4614
3184.6096
3193.7829
3211.9474
3235.7737
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
48.1662
72.7066
32.3281
93.0126
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
90.0308
737.9032
-153.8183
747.6932
332.2930
473.5687
Report data
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