GENERAL INFO
Title:
/PBE1PBE-D3(0)_BS1_optimized_structures d3b0_adcprod
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194208
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
G. Algarra, Andrés
Formula:
C16H38Cl3Mo3N6O4S4
Calculation type:
Geometry optimization Minimum
Method(s):
RPBE1PBE - Grimme-D3
Temperature
298.150 K
Pressure
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:
-2886.58680097
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2886.58680097
Eh
Zero-point correction
0.604867
Eh
Thermal correction to Energy
0.649132
Eh
Thermal correction to Enthalpy
0.650077
Eh
Thermal correction to Gibbs Free Energy
0.532639
Eh
Sum of electronic and zero-point Energies
-2885.981934
Eh
Sum of electronic and thermal Energies
-2885.937668
Eh
Sum of electronic and thermal Enthalpies
-2885.936724
Eh
Sum of electronic and thermal Free Energies
-2886.054162
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.1977
42.7627
53.0424
64.1847
69.9556
74.0779
82.5550
86.9621
92.4806
98.4858
109.1999
110.0229
122.4960
126.0342
130.1646
133.0695
138.1093
140.0366
147.7724
156.9189
162.8743
165.2042
171.6528
176.8028
182.0412
189.3388
192.7126
193.9623
197.2433
205.7947
217.3724
229.5392
235.8216
240.9673
245.1647
249.4054
253.7801
254.9421
256.8170
260.8412
265.9996
268.6060
275.2943
276.3524
278.0672
280.0753
293.2456
298.0669
301.1282
303.5803
305.6437
308.9920
317.7135
320.2649
338.1797
339.4836
379.4340
386.8810
387.6741
394.7701
398.2837
403.2145
404.8479
407.5787
410.2619
411.5152
414.7560
416.9422
418.0944
427.3476
435.1361
435.4351
437.6638
442.1353
446.1641
470.8299
505.1443
559.4631
591.0627
591.3610
591.8933
618.3013
632.2357
644.0777
667.5828
709.9979
790.1037
865.7795
866.5950
867.5326
869.1393
896.9116
899.3018
900.4033
927.8525
1021.7041
1023.1163
1026.8087
1033.9862
1034.3524
1035.6298
1060.9581
1063.8981
1064.4674
1071.4671
1072.3272
1072.9758
1080.7584
1083.4645
1085.1350
1085.6377
1109.9146
1111.3030
1115.6541
1130.6746
1130.8226
1132.5125
1136.4572
1138.4406
1140.0694
1194.5005
1195.7297
1196.8145
1198.9343
1202.8045
1217.9179
1218.5456
1218.7676
1266.9106
1267.7914
1271.5437
1316.7857
1316.9743
1320.7173
1336.0794
1337.4316
1339.3322
1383.3893
1383.8851
1384.4286
1385.0457
1395.6513
1415.8684
1416.9664
1421.2830
1448.2228
1451.5906
1458.0527
1459.3327
1460.9901
1461.7758
1463.2454
1465.0642
1466.5465
1481.5748
1485.7958
1486.4111
1496.3782
1500.1284
1501.2978
1501.8609
1505.6034
1505.8001
1506.6711
1507.1245
1508.7786
1509.5918
1511.1806
1511.6076
1512.9757
1515.7620
1516.5075
1520.6730
1520.7621
1524.7598
1678.8072
1851.9399
1873.8008
3063.6896
3064.8272
3067.4604
3067.4861
3068.7467
3069.2923
3070.0789
3071.7001
3072.4077
3075.2153
3076.7974
3079.6510
3118.7119
3122.3001
3125.6090
3137.1015
3139.0273
3141.6088
3160.5869
3164.2127
3167.1577
3168.4112
3172.1184
3179.3257
3201.8828
3209.6681
3214.4704
3216.6760
3217.6136
3222.3123
3439.0556
3442.2905
3453.8056
3463.4015
3475.6359
3480.5049
3801.2281
3808.4709
Report data
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