GENERAL INFO
Title:
/GeomOpt_PBEPBE M47
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199965
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C21H33Cl2NRu
Calculation type:
Geometry optimization Minimum
Method(s):
RHF RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
UAHF
Solvent
Chloroform
Eps= 4.711300
Eps(inf)= 2.090627
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1881.70543006
Eh
Energy
Value
Units
HF
-1881.7054301
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.42304377
Eh
Energy
Value
Units
HF
-1888.4230438
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.42304377
Eh
Energy
Value
Units
HF
-1888.4230438
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.45442966
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.45442966
Eh
Zero-point correction
0.474447
Eh
Thermal correction to Energy
0.504303
Eh
Thermal correction to Enthalpy
0.505247
Eh
Thermal correction to Gibbs Free Energy
0.417129
Eh
Sum of electronic and zero-point Energies
-1887.979982
Eh
Sum of electronic and thermal Energies
-1887.950127
Eh
Sum of electronic and thermal Enthalpies
-1887.949182
Eh
Sum of electronic and thermal Free Energies
-1888.037301
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.1977
42.9606
57.6161
60.6448
82.2174
89.8034
99.0473
109.4756
116.0991
132.9889
135.1381
156.2735
158.6453
175.0026
182.8865
195.9065
202.9603
210.7095
212.4995
216.5512
221.1350
236.4255
255.0825
261.6306
268.1242
277.5361
280.5392
284.1917
285.1395
291.3397
294.6074
309.5127
317.1454
322.7279
335.2769
358.5183
364.8902
369.5225
397.9432
411.1496
428.4658
439.5113
464.1890
480.9275
516.8099
519.9500
531.4584
556.8477
560.8570
565.3254
580.3617
596.3885
669.3016
689.0508
718.9893
726.8750
762.9758
775.7972
789.0134
810.0034
846.1364
851.4240
866.1221
874.5783
882.0174
883.4750
893.5275
895.7900
908.3945
915.2169
917.1392
920.3926
931.5728
945.6473
951.9933
957.1947
959.8817
968.1937
969.7936
978.5423
983.2706
990.1105
1000.1446
1008.5245
1025.3003
1058.0153
1088.2466
1092.1298
1101.8736
1128.4463
1142.3972
1151.4192
1169.4358
1174.4087
1178.2403
1202.2201
1213.8221
1217.8419
1226.7082
1238.7797
1245.0836
1269.0466
1285.7633
1288.6250
1317.5173
1321.6905
1324.1798
1331.5705
1336.7344
1337.2036
1339.7990
1344.2139
1347.9224
1368.8406
1378.2431
1383.8387
1384.6090
1387.8936
1389.7036
1391.1249
1396.0508
1396.8452
1402.7497
1406.6471
1409.1323
1411.4331
1414.9891
1416.1988
1418.0213
1422.3140
1437.9110
1447.8280
1505.8170
1590.7276
1593.0346
2303.0065
2714.2565
2769.7657
2807.9497
2929.9651
2934.9146
2938.2081
2941.5349
2946.9852
2950.3588
2955.5591
2959.5022
2980.9353
2999.9130
3004.8617
3019.6285
3022.8062
3025.4492
3025.7698
3031.2574
3032.1933
3037.9826
3043.1773
3046.3000
3056.8726
3057.3175
3062.4175
3069.5841
3074.4497
3074.6553
3087.3869
3104.3649
3107.1343
Report data
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