GENERAL INFO
Title:
/BP86-D3(BJ)_BS1_optimized_structures ff_pha_ts1x
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194243
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
G. Algarra, Andrés
Formula:
C20H42Cl3Mo3N6S4
Calculation type:
Geometry optimization TS
Method(s):
RBP86 - Grimme-D3(BJ)
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2743.12556467
Eh
Zero-point correction
0.628049
Eh
Thermal correction to Energy
0.673519
Eh
Thermal correction to Enthalpy
0.674463
Eh
Thermal correction to Gibbs Free Energy
0.554544
Eh
Sum of electronic and zero-point Energies
-2742.497515
Eh
Sum of electronic and thermal Energies
-2742.452046
Eh
Sum of electronic and thermal Enthalpies
-2742.451102
Eh
Sum of electronic and thermal Free Energies
-2742.571021
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-142.4350
23.1721
49.4701
61.6389
65.3919
71.1723
72.1746
74.8483
78.9942
84.0336
90.9302
93.4338
103.2156
105.8147
118.8758
129.1107
130.0099
135.7402
144.1613
146.7656
149.9620
156.9187
161.2749
165.9002
171.0088
177.6809
180.5830
184.4395
188.2261
200.6519
204.2673
218.2653
224.2087
227.5890
231.6901
233.9902
234.3008
237.9358
240.0502
243.2511
251.0113
251.2003
253.5538
255.5684
260.9789
262.2846
267.9078
275.8287
279.2750
285.7842
289.2881
291.2918
310.2349
317.7391
332.9497
338.7104
368.5092
370.6762
374.6855
383.0331
383.9511
386.2240
388.4773
389.6800
390.8419
392.5480
396.2862
401.1078
404.4613
411.1818
420.9581
424.9857
432.2123
444.2976
451.5111
481.0676
485.3307
492.1178
502.6176
563.1165
563.4996
564.5045
610.4277
624.1456
668.9950
735.8144
764.9956
812.3953
824.1895
824.8435
825.8323
851.3427
852.5791
854.5312
886.6978
891.5721
937.2706
961.8770
978.2349
979.7155
982.3413
982.9633
987.6859
988.5818
990.1281
1012.1561
1015.0369
1017.9213
1021.0302
1021.3907
1022.8324
1025.2046
1033.9839
1036.2744
1037.4152
1054.9226
1055.8668
1057.9455
1075.9965
1076.8502
1077.5604
1078.0304
1091.1396
1092.6404
1094.9324
1139.8429
1140.3355
1141.2772
1155.8758
1163.9606
1164.1918
1164.4127
1165.5657
1197.1644
1215.5112
1217.6817
1219.4540
1263.0978
1263.2948
1264.2484
1281.7843
1282.4449
1283.1676
1288.8391
1330.3975
1331.0879
1331.6635
1344.6155
1362.0390
1364.6889
1366.3633
1390.4317
1393.3406
1395.5590
1405.4819
1405.7681
1407.0871
1407.3881
1409.4694
1410.1635
1427.9403
1428.3814
1430.4183
1434.6713
1445.6646
1446.7513
1447.1830
1449.8840
1450.1302
1450.6859
1455.3853
1455.9447
1456.6569
1456.9868
1457.6914
1458.3509
1458.9304
1459.4365
1459.7078
1465.5194
1465.9223
1466.0771
1470.2674
1560.7449
1591.6611
1937.5726
2965.6463
2967.4818
2967.7367
2972.1941
2972.3517
2972.9276
2973.4397
2974.6782
2975.4122
2979.3923
2979.7202
2980.8907
3021.8495
3022.7337
3024.0474
3038.8678
3040.5553
3041.1505
3065.5408
3067.5392
3067.7470
3067.8306
3068.8471
3078.1550
3102.8114
3103.0457
3112.4255
3113.3776
3113.6256
3116.5131
3121.0029
3122.5765
3133.8601
3138.8006
3144.1464
3245.4714
3295.5393
3300.5363
3311.3069
3312.5852
3315.0408
3317.2296
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2743.12556467
Eh
Zero-point correction
0.628049
Eh
Thermal correction to Energy
0.673519
Eh
Thermal correction to Enthalpy
0.674463
Eh
Thermal correction to Gibbs Free Energy
0.554544
Eh
Sum of electronic and zero-point Energies
-2742.497515
Eh
Sum of electronic and thermal Energies
-2742.452046
Eh
Sum of electronic and thermal Enthalpies
-2742.451102
Eh
Sum of electronic and thermal Free Energies
-2742.571021
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-142.4343
23.1723
49.4702
61.6390
65.3920
71.1724
72.1747
74.8482
78.9943
84.0336
90.9304
93.4337
103.2156
105.8147
118.8757
129.1107
130.0099
135.7403
144.1614
146.7656
149.9620
156.9188
161.2750
165.9002
171.0088
177.6809
180.5831
184.4396
188.2261
200.6521
204.2673
218.2653
224.2088
227.5890
231.6901
233.9902
234.3008
237.9358
240.0500
243.2511
251.0113
251.2002
253.5538
255.5684
260.9788
262.2846
267.9078
275.8287
279.2750
285.7842
289.2881
291.2918
310.2350
317.7390
332.9497
338.7104
368.5092
370.6762
374.6856
383.0331
383.9511
386.2240
388.4774
389.6799
390.8418
392.5480
396.2862
401.1079
404.4613
411.1818
420.9581
424.9857
432.2123
444.2976
451.5111
481.0675
485.3308
492.1182
502.6179
563.1165
563.4996
564.5045
610.4276
624.1452
668.9952
735.8145
764.9955
812.3952
824.1895
824.8435
825.8323
851.3427
852.5791
854.5312
886.6976
891.5713
937.2705
961.8770
978.2349
979.7155
982.3414
982.9634
987.6859
988.5819
990.1283
1012.1561
1015.0369
1017.9214
1021.0302
1021.3906
1022.8324
1025.2047
1033.9841
1036.2745
1037.4153
1054.9226
1055.8668
1057.9455
1075.9965
1076.8502
1077.5603
1078.0305
1091.1396
1092.6404
1094.9326
1139.8429
1140.3353
1141.2773
1155.8757
1163.9605
1164.1919
1164.4126
1165.5658
1197.1644
1215.5111
1217.6818
1219.4543
1263.0982
1263.2947
1264.2484
1281.7843
1282.4451
1283.1677
1288.8389
1330.3978
1331.0878
1331.6635
1344.6157
1362.0394
1364.6888
1366.3634
1390.4321
1393.3406
1395.5591
1405.4820
1405.7683
1407.0871
1407.3879
1409.4695
1410.1635
1427.9406
1428.3815
1430.4181
1434.6712
1445.6651
1446.7512
1447.1827
1449.8841
1450.1304
1450.6854
1455.3856
1455.9450
1456.6574
1456.9868
1457.6915
1458.3510
1458.9306
1459.4365
1459.7078
1465.5198
1465.9223
1466.0770
1470.2672
1560.7449
1591.6611
1937.5731
2965.6463
2967.4818
2967.7368
2972.1941
2972.3517
2972.9276
2973.4397
2974.6782
2975.4122
2979.3923
2979.7202
2980.8907
3021.8494
3022.7337
3024.0474
3038.8677
3040.5553
3041.1505
3065.5409
3067.5391
3067.7470
3067.8306
3068.8471
3078.1550
3102.8114
3103.0457
3112.4255
3113.3776
3113.6255
3116.5131
3121.0029
3122.5765
3133.8601
3138.8006
3144.1464
3245.4715
3295.5390
3300.5363
3311.3067
3312.5852
3315.0407
3317.2295
Report data
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