GENERAL INFO
Title:
/B3LYP-D3(BJ)_BS1_optimized_structures b3l_pha_ts1x
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194236
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
G. Algarra, Andrés
Formula:
C20H42Cl3Mo3N6S4
Calculation type:
Geometry optimization TS
Method(s):
RB3LYP - 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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2742.64218411
Eh
Zero-point correction
0.648181
Eh
Thermal correction to Energy
0.692719
Eh
Thermal correction to Enthalpy
0.693663
Eh
Thermal correction to Gibbs Free Energy
0.575142
Eh
Sum of electronic and zero-point Energies
-2741.994003
Eh
Sum of electronic and thermal Energies
-2741.949465
Eh
Sum of electronic and thermal Enthalpies
-2741.948521
Eh
Sum of electronic and thermal Free Energies
-2742.067042
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-234.2166
15.2768
49.4553
60.9270
65.3195
66.7211
72.1336
74.2806
79.3529
89.8293
93.7624
101.7107
104.4331
109.8253
116.9070
130.8049
132.5082
138.4153
145.5570
150.1529
151.7996
159.2076
164.9370
170.8915
175.6905
179.6953
186.0260
189.2940
194.4570
210.4415
213.7387
223.2629
226.6195
232.1492
235.4994
237.8003
239.7350
241.0446
246.3025
247.4298
253.9510
256.1776
257.3522
266.3574
266.9423
267.9592
275.7299
280.1379
286.5967
295.4219
298.2657
298.9116
317.9101
321.8069
332.9731
341.2586
375.8032
379.2670
389.2280
393.1169
395.1309
398.8210
400.3166
401.7087
402.5800
406.7628
409.1669
410.4514
412.5285
418.0643
429.0173
431.1132
438.6646
452.4501
461.6873
492.1757
495.4178
517.2659
531.6777
580.3036
580.9282
582.7860
632.8349
664.9357
696.9447
768.3917
790.4696
848.7581
852.1410
854.2720
854.7156
877.0266
879.1129
879.9620
928.4892
934.2656
980.9793
1007.6440
1015.2688
1015.7256
1017.6370
1018.7683
1023.0516
1024.7111
1025.9175
1043.2847
1043.6905
1046.1252
1053.2676
1058.1563
1059.3640
1063.2228
1072.2720
1074.3758
1074.9922
1087.2931
1089.6000
1090.5221
1109.7956
1110.0252
1110.7273
1111.0370
1131.3255
1132.8084
1134.9046
1184.6336
1185.5294
1185.8921
1190.8031
1200.3328
1212.5688
1212.7727
1213.2339
1223.2338
1264.2247
1265.4245
1267.3432
1312.2031
1314.1913
1314.4142
1326.7760
1331.5714
1332.1566
1333.1873
1361.4694
1387.2666
1387.3385
1388.0088
1417.8727
1419.8822
1420.3479
1450.1666
1451.0905
1454.3902
1462.5281
1462.6703
1463.8210
1464.1669
1464.9183
1466.9502
1481.8823
1482.1269
1483.3662
1485.4079
1501.9150
1502.3693
1503.6672
1505.0050
1505.1842
1507.5994
1512.1006
1512.1767
1513.2441
1513.7589
1513.9405
1514.1493
1514.6874
1515.3204
1515.4242
1519.7167
1519.9416
1521.0323
1523.3401
1616.9036
1645.1793
1944.1659
3046.6219
3046.8775
3047.6391
3052.6650
3052.7853
3053.0614
3054.0133
3054.1941
3055.0178
3060.6627
3060.8429
3061.4847
3104.2893
3104.4180
3105.5677
3123.1306
3123.3000
3124.5617
3147.4127
3148.1060
3149.5386
3150.0923
3150.3690
3161.8575
3186.0214
3186.2962
3194.7885
3198.4557
3199.6086
3200.0493
3200.6694
3205.8457
3211.7027
3216.4386
3222.2541
3312.4730
3437.5735
3440.5426
3440.9759
3443.1745
3448.7724
3451.0117
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2742.64218411
Eh
Zero-point correction
0.648181
Eh
Thermal correction to Energy
0.692719
Eh
Thermal correction to Enthalpy
0.693663
Eh
Thermal correction to Gibbs Free Energy
0.575142
Eh
Sum of electronic and zero-point Energies
-2741.994003
Eh
Sum of electronic and thermal Energies
-2741.949465
Eh
Sum of electronic and thermal Enthalpies
-2741.948521
Eh
Sum of electronic and thermal Free Energies
-2742.067042
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-234.2154
15.2774
49.4554
60.9274
65.3197
66.7210
72.1338
74.2806
79.3528
89.8294
93.7622
101.7106
104.4332
109.8256
116.9070
130.8050
132.5083
138.4154
145.5571
150.1530
151.7997
159.2077
164.9373
170.8916
175.6907
179.6954
186.0261
189.2943
194.4570
210.4416
213.7389
223.2635
226.6195
232.1492
235.4994
237.8003
239.7350
241.0444
246.3023
247.4300
253.9510
256.1776
257.3521
266.3571
266.9422
267.9591
275.7299
280.1379
286.5967
295.4219
298.2657
298.9116
317.9102
321.8071
332.9731
341.2586
375.8034
379.2671
389.2282
393.1170
395.1309
398.8211
400.3167
401.7087
402.5800
406.7628
409.1669
410.4513
412.5286
418.0643
429.0173
431.1134
438.6647
452.4502
461.6872
492.1761
495.4180
517.2657
531.6782
580.3035
580.9285
582.7858
632.8347
664.9349
696.9451
768.3919
790.4695
848.7576
852.1410
854.2719
854.7158
877.0266
879.1129
879.9620
928.4888
934.2640
980.9790
1007.6443
1015.2688
1015.7255
1017.6374
1018.7681
1023.0515
1024.7113
1025.9175
1043.2847
1043.6906
1046.1251
1053.2675
1058.1558
1059.3642
1063.2225
1072.2720
1074.3764
1074.9924
1087.2931
1089.6004
1090.5220
1109.7954
1110.0252
1110.7275
1111.0369
1131.3255
1132.8087
1134.9043
1184.6331
1185.5293
1185.8925
1190.8033
1200.3323
1212.5688
1212.7734
1213.2339
1223.2339
1264.2256
1265.4242
1267.3427
1312.2038
1314.1907
1314.4136
1326.7759
1331.5717
1332.1573
1333.1873
1361.4691
1387.2661
1387.3393
1388.0084
1417.8723
1419.8821
1420.3490
1450.1663
1451.0905
1454.3916
1462.5291
1462.6708
1463.8214
1464.1675
1464.9170
1466.9495
1481.8824
1482.1260
1483.3659
1485.4086
1501.9136
1502.3695
1503.6665
1505.0040
1505.1850
1507.5985
1512.1011
1512.1771
1513.2454
1513.7595
1513.9413
1514.1490
1514.6879
1515.3207
1515.4242
1519.7164
1519.9414
1521.0332
1523.3396
1616.9036
1645.1792
1944.1667
3046.6219
3046.8774
3047.6392
3052.6650
3052.7853
3053.0614
3054.0133
3054.1940
3055.0178
3060.6626
3060.8429
3061.4847
3104.2892
3104.4180
3105.5678
3123.1307
3123.2999
3124.5617
3147.4127
3148.1060
3149.5386
3150.0922
3150.3690
3161.8574
3186.0215
3186.2963
3194.7886
3198.4556
3199.6086
3200.0493
3200.6694
3205.8457
3211.7027
3216.4387
3222.2541
3312.4732
3437.5737
3440.5419
3440.9755
3443.1742
3448.7725
3451.0121
Report data
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