GENERAL INFO
Title:
/GeomOpt_PBEPBE M24
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199988
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C26H35Cl2NRu
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
Frozen section
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:
-2072.23463076
Eh
Energy
Value
Units
HF
-2072.2346308
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.93345528
Eh
Energy
Value
Units
HF
-2079.9334553
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.93345528
Eh
Energy
Value
Units
HF
-2079.9334553
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.93395204
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.93395101
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.93395101
Eh
Zero-point correction
0.525826
Eh
Thermal correction to Energy
0.559040
Eh
Thermal correction to Enthalpy
0.559984
Eh
Thermal correction to Gibbs Free Energy
0.464429
Eh
Sum of electronic and zero-point Energies
-2079.408125
Eh
Sum of electronic and thermal Energies
-2079.374911
Eh
Sum of electronic and thermal Enthalpies
-2079.373967
Eh
Sum of electronic and thermal Free Energies
-2079.469522
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-63.0354
20.7431
38.2341
58.5717
65.8364
67.6934
85.1282
93.4346
101.0245
103.4142
111.6103
116.2341
131.2640
140.7141
144.4694
154.0748
161.8313
169.3254
173.4164
187.0739
192.3299
217.7126
221.7756
225.6072
235.3847
239.6582
244.8021
248.8128
259.1207
264.9990
270.0194
273.1049
276.8938
284.5634
287.7539
299.7971
305.0205
315.9133
334.7231
348.9665
351.7550
364.9468
379.3504
399.8452
404.1594
448.2934
461.3275
477.2025
486.8481
509.6438
521.2981
532.3095
536.6821
568.4468
579.4141
592.5091
610.4535
616.2007
669.7641
690.2098
701.1965
715.0933
737.7648
748.5228
755.5012
757.5963
771.7956
778.0405
780.2644
793.6240
807.5001
837.0354
838.4404
857.2513
860.2613
886.2573
898.7475
904.4096
905.6937
910.1664
914.0088
918.8920
936.3737
958.0546
959.5305
961.5743
961.9375
964.1649
966.2138
975.5314
977.7216
984.4412
991.2599
1020.3767
1026.6387
1040.5766
1042.2729
1047.2994
1063.3783
1066.1467
1075.8864
1095.3621
1102.9989
1125.6232
1132.4384
1138.9413
1145.2176
1163.2507
1166.3044
1178.7432
1191.3688
1200.6415
1212.6415
1227.6656
1234.6854
1241.7491
1244.0174
1266.2619
1281.2137
1285.4212
1291.0240
1295.2239
1300.9824
1325.7754
1330.4532
1334.8073
1336.0517
1338.8697
1349.7980
1363.2359
1364.4134
1369.6967
1374.5102
1376.8773
1391.5667
1393.1270
1399.0362
1399.7235
1405.4958
1405.9234
1411.6709
1413.7315
1414.1376
1419.4549
1423.0563
1423.8739
1432.9489
1450.4382
1473.5178
1526.0261
1589.0323
1589.8639
1592.8652
1607.1030
2706.7943
2789.7333
2925.2986
2927.4061
2930.6411
2940.1717
2949.4552
2949.8882
2956.7721
2961.9585
2965.7219
3016.4589
3019.8250
3022.5880
3023.7711
3031.4196
3034.2277
3037.7458
3041.3611
3042.5227
3047.3156
3061.9773
3062.8728
3067.6433
3069.1714
3070.6842
3076.6353
3078.5443
3082.2814
3086.8930
3088.5661
3098.6852
3098.8849
3099.4825
3129.7381
Report data
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