GENERAL INFO
Title:
/B3LYP-D3(BJ)_BS1_optimized_structures b3l_cluster
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194238
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
G. Algarra, Andrés
Formula:
C12H36Cl3Mo3N6S4
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:
-2434.21765482
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2434.21765482
Eh
Zero-point correction
0.537768
Eh
Thermal correction to Energy
0.575132
Eh
Thermal correction to Enthalpy
0.576076
Eh
Thermal correction to Gibbs Free Energy
0.473763
Eh
Sum of electronic and zero-point Energies
-2433.679887
Eh
Sum of electronic and thermal Energies
-2433.642523
Eh
Sum of electronic and thermal Enthalpies
-2433.641578
Eh
Sum of electronic and thermal Free Energies
-2433.743892
Eh
IR spectrum
Selected frequency:
.... select ....
Base
66.0844
66.5672
67.5875
77.9839
78.3321
92.1255
100.6627
105.8777
106.1950
130.7408
131.1777
135.4567
146.4758
147.2406
147.6740
161.9832
169.0943
169.4597
177.0161
177.2566
179.3256
194.6312
194.8483
205.7890
223.9856
226.0012
226.9423
236.6054
236.9847
237.9168
241.6770
242.1989
243.6178
254.3991
255.0221
255.6190
261.7194
261.7968
268.6286
282.4629
282.6743
289.0674
295.8928
296.2415
306.1589
320.8481
339.3925
339.7851
375.4663
375.4701
395.5189
395.8938
398.1120
403.7763
403.9207
404.1900
405.9642
407.6289
407.9559
434.9997
435.3766
441.2821
447.3182
463.2615
463.4938
497.7645
579.3191
579.6438
580.1631
850.7203
850.9681
851.0043
875.5595
875.7260
876.9370
1015.9453
1016.2521
1017.1866
1022.2295
1022.3235
1023.7582
1042.3643
1042.4432
1042.6925
1059.4821
1060.3051
1060.8449
1070.6702
1071.4622
1071.9195
1083.1021
1083.4692
1084.4699
1106.0990
1106.3191
1106.4455
1131.4434
1132.8485
1133.8408
1184.4521
1184.4778
1184.5911
1212.3194
1212.4948
1212.5813
1264.4994
1264.8433
1265.8731
1315.8434
1315.9746
1316.3111
1330.3259
1330.8930
1331.1753
1387.6806
1387.7026
1387.7355
1418.8448
1419.4024
1419.4712
1451.8150
1452.6516
1453.6829
1462.7073
1462.9054
1463.9191
1466.0348
1466.1218
1466.3335
1479.5103
1479.8134
1480.0299
1503.6036
1503.7136
1503.8413
1507.5986
1507.7015
1508.1403
1511.8064
1511.9722
1512.1980
1512.5106
1512.6648
1513.7761
1515.0104
1515.1449
1515.2474
1518.5982
1518.6810
1518.7925
3051.6225
3051.7042
3051.8187
3055.2216
3055.2853
3055.5424
3057.1311
3057.1812
3057.2983
3063.5471
3063.5927
3063.8963
3109.2844
3109.3868
3109.4492
3129.4995
3129.7272
3129.8044
3143.1217
3143.3027
3143.4092
3152.2958
3152.3439
3152.5213
3181.2379
3181.4624
3181.8005
3197.9811
3198.1830
3198.2569
3454.9452
3455.0274
3455.1618
3458.2890
3458.8148
3459.1147
Report data
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