GENERAL INFO
Title:
/B3LYP-D3(BJ)_BS1_optimized_structures b3l_pha_prod1
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194235
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
G. Algarra, Andrés
Formula:
C20H42Cl3Mo3N6S4
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3(BJ)
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2742.67800256
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2742.67800256
Eh
Zero-point correction
0.651672
Eh
Thermal correction to Energy
0.695530
Eh
Thermal correction to Enthalpy
0.696474
Eh
Thermal correction to Gibbs Free Energy
0.580002
Eh
Sum of electronic and zero-point Energies
-2742.026330
Eh
Sum of electronic and thermal Energies
-2741.982473
Eh
Sum of electronic and thermal Enthalpies
-2741.981529
Eh
Sum of electronic and thermal Free Energies
-2742.098001
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.1360
43.7334
55.8010
67.0141
69.2781
72.0786
76.0484
81.4255
90.8903
99.0751
102.5473
105.8769
117.1568
124.3903
125.5403
133.9963
134.4505
145.9229
154.3524
157.9139
159.7389
167.5780
171.7321
184.0972
186.9321
187.6752
198.6079
205.8646
223.5488
228.7576
232.2113
236.2339
238.7570
241.5208
243.0875
244.9722
248.9910
255.9674
257.7958
258.8639
266.9111
270.3738
272.1070
272.8753
275.3779
285.0932
296.3093
299.9403
304.1477
308.5385
310.4485
324.9074
327.1341
347.1434
360.2827
369.1483
378.0357
381.8115
393.1702
394.8749
395.7690
400.0949
401.8407
404.5005
406.7804
409.8558
415.8042
417.4831
425.2516
428.0506
429.4564
436.6221
453.2054
473.2373
489.0374
573.8988
581.8196
581.9214
582.8855
584.9402
619.7822
637.3207
709.0808
752.3085
785.1210
809.0036
853.2569
853.7341
856.2314
856.7343
877.6429
878.8872
881.3420
902.3787
937.0212
983.1162
1011.3950
1014.8680
1016.1204
1018.3877
1018.8443
1022.7623
1024.8724
1025.9698
1043.0972
1044.8336
1045.8971
1056.1490
1058.0266
1059.0163
1062.4049
1072.5951
1076.0178
1076.4383
1087.1509
1089.1586
1093.4468
1110.0307
1110.1889
1112.4232
1112.6271
1130.2093
1131.8377
1134.5071
1184.1956
1185.1727
1185.9196
1191.8497
1208.7361
1211.9399
1212.7159
1213.1374
1226.2986
1252.4663
1265.0883
1266.3955
1267.3163
1311.8880
1314.3722
1315.3995
1332.5024
1333.8425
1335.0729
1335.7025
1363.5315
1387.4705
1388.1685
1388.2532
1417.8920
1419.9113
1423.0070
1447.2534
1450.0261
1457.5234
1462.3892
1463.2103
1463.6250
1464.4831
1464.6658
1465.3044
1480.2234
1484.3357
1485.3948
1486.5155
1503.4245
1503.6079
1504.1853
1505.6262
1507.6560
1508.5468
1511.0306
1511.9530
1512.8811
1513.6671
1514.0921
1515.0848
1515.3239
1516.1875
1516.8799
1519.2643
1520.3123
1523.1069
1531.2957
1624.3930
1642.0026
1652.9792
3045.6417
3047.6939
3047.8060
3051.5891
3052.3571
3052.6907
3054.2398
3054.7496
3056.8118
3058.8812
3060.7216
3063.5732
3099.9063
3104.0574
3107.0573
3119.1065
3122.4179
3124.0151
3142.4160
3146.1844
3146.7427
3149.6197
3151.8595
3152.9601
3185.9467
3187.3078
3191.6840
3195.1150
3196.2904
3200.1342
3201.0667
3203.3223
3204.4611
3209.7474
3211.3720
3220.1331
3407.7592
3419.7317
3426.3521
3439.8038
3450.4359
3456.6502
Report data
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