GENERAL INFO
Title:
/GeomOpt_PBEPBE M14
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199998
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:
-1881.69266834
Eh
Energy
Value
Units
HF
-1881.6926683
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.40451381
Eh
Energy
Value
Units
HF
-1888.4045138
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.40451381
Eh
Energy
Value
Units
HF
-1888.4045138
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.43323108
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.43323108
Eh
Zero-point correction
0.474428
Eh
Thermal correction to Energy
0.504910
Eh
Thermal correction to Enthalpy
0.505854
Eh
Thermal correction to Gibbs Free Energy
0.416399
Eh
Sum of electronic and zero-point Energies
-1887.958803
Eh
Sum of electronic and thermal Energies
-1887.928321
Eh
Sum of electronic and thermal Enthalpies
-1887.927377
Eh
Sum of electronic and thermal Free Energies
-1888.016832
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.2832
37.1016
41.7047
71.9211
81.6527
86.0657
102.4170
122.5538
131.1184
136.7410
147.2537
155.6158
158.5603
172.1513
175.6393
183.4549
196.4072
201.6599
206.7454
213.4426
217.6493
224.4658
238.4859
246.6745
252.4133
254.9574
263.9866
273.2902
281.9379
286.6792
289.0000
293.1516
301.3034
322.3814
326.0867
335.7990
346.5195
360.5257
366.2911
401.4385
417.0649
433.7930
436.5273
466.3291
470.2329
479.3164
518.7912
553.3961
558.0283
565.6593
573.3683
596.0675
608.6815
665.8845
685.5443
722.4459
764.2392
769.8515
780.0168
781.6093
808.3578
814.8933
844.3026
847.6525
867.2683
881.8834
885.7490
887.0600
894.9754
902.0502
910.8610
912.6060
917.0648
919.8192
922.3663
928.0870
948.3638
957.7543
962.9216
970.2025
974.3441
980.5894
986.5283
1002.4407
1024.2889
1059.1951
1078.7921
1094.9360
1104.2221
1129.4407
1143.4327
1151.3871
1160.9604
1168.1632
1178.4273
1200.1626
1215.4031
1225.7479
1234.2074
1239.8968
1243.9869
1253.9350
1277.9294
1283.3414
1288.2650
1318.3553
1319.4544
1326.7509
1333.3860
1336.8978
1337.2428
1339.0747
1340.8831
1362.8956
1366.5032
1372.1223
1379.0341
1385.3998
1386.9610
1387.7372
1392.3763
1397.1518
1398.3149
1399.7887
1409.9549
1411.7533
1415.1616
1417.6183
1421.9149
1428.3292
1445.4396
1453.8418
1485.8672
1588.5577
1590.6863
2717.1657
2773.5486
2917.7788
2928.6443
2946.8349
2950.3138
2951.2977
2952.2624
2952.8626
2954.1814
2961.3855
2993.6563
3003.2244
3018.3640
3023.1442
3030.5512
3032.6698
3033.0187
3039.4024
3041.7785
3053.6846
3060.6592
3062.4335
3064.5216
3065.8150
3067.7403
3076.8540
3077.7101
3079.4604
3089.1607
3090.3206
3112.5278
3115.8449
Report data
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