GENERAL INFO
Title:
/GeomOpt_PBEPBE M83
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199929
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C33H41Cl2NRu
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:
-2340.85263405
Eh
Energy
Value
Units
HF
-2340.852634
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.98864705
Eh
Energy
Value
Units
HF
-2349.988647
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.98864705
Eh
Energy
Value
Units
HF
-2349.988647
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.98864688
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.98864688
Eh
Zero-point correction
0.628218
Eh
Thermal correction to Energy
0.667396
Eh
Thermal correction to Enthalpy
0.668340
Eh
Thermal correction to Gibbs Free Energy
0.560144
Eh
Sum of electronic and zero-point Energies
-2349.360429
Eh
Sum of electronic and thermal Energies
-2349.321251
Eh
Sum of electronic and thermal Enthalpies
-2349.320306
Eh
Sum of electronic and thermal Free Energies
-2349.428503
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-40.5228
22.0065
31.7975
42.6010
51.2243
57.3847
63.8697
69.1851
69.6904
85.3678
96.1058
103.6657
112.2192
121.0694
126.1016
143.0247
147.0394
150.0736
151.9885
162.9569
167.1817
175.1732
184.0482
189.7204
193.8719
199.4986
203.5764
212.4389
216.4595
232.4991
241.1928
247.7161
251.9966
257.7173
261.2993
269.9987
274.1243
277.0605
280.3198
284.7846
296.5707
301.7990
317.4240
331.1853
332.2377
334.3195
360.5706
366.9859
397.0197
401.6016
401.8187
416.5099
419.2122
440.2452
462.7911
466.0022
477.5148
488.3553
516.9616
519.3230
522.5707
543.0217
556.4403
562.7779
564.9996
575.2406
597.2055
605.5830
612.1572
621.4643
665.8872
679.3179
684.6329
691.0102
722.1337
743.6428
755.6027
769.2530
779.3880
781.1930
792.8792
811.0867
814.6349
818.6417
819.6478
832.9788
847.1948
853.9327
867.6912
870.8900
884.3088
886.4556
894.6128
895.4514
902.6321
910.7185
918.3949
922.8320
929.3772
945.4882
945.8639
948.2592
951.4116
957.8191
959.1034
966.4571
969.5911
971.0290
972.5541
975.4237
980.3101
980.7621
983.3905
984.0724
1001.7388
1023.7428
1024.9409
1025.0213
1060.3732
1065.6991
1067.9912
1082.7229
1094.1647
1107.3566
1124.7966
1124.9630
1128.9984
1143.3117
1145.0417
1148.1848
1153.1433
1159.4022
1163.0115
1167.1142
1181.3735
1197.0249
1205.7173
1212.6738
1226.6349
1235.9581
1243.4180
1245.0808
1260.2624
1279.0296
1282.8864
1285.3964
1289.2708
1298.5127
1318.9181
1320.5911
1326.1924
1334.5030
1337.0560
1338.2725
1339.8591
1342.8736
1365.8980
1368.0147
1370.4524
1374.7834
1379.8642
1385.9531
1386.8865
1388.7108
1393.7227
1396.6638
1398.2902
1401.2050
1408.4317
1410.0494
1412.1241
1417.0859
1418.5240
1419.1926
1423.8699
1429.0577
1435.8561
1446.7502
1456.5923
1472.6351
1492.5221
1580.1355
1583.7447
1589.7269
1592.4555
1602.7439
1605.6525
2244.7629
2318.1346
2717.7142
2773.8042
2908.2413
2915.3764
2946.5552
2947.8921
2950.5504
2951.7291
2952.6850
2954.3607
2960.2380
3017.7247
3023.2887
3025.6525
3027.9726
3031.4823
3031.9814
3037.9224
3038.6414
3056.3697
3057.1598
3058.4684
3060.8280
3061.0712
3063.0736
3068.6560
3069.4235
3070.3548
3074.2436
3075.1577
3078.6170
3080.7045
3088.3114
3089.8711
3093.1288
3102.4886
3106.3570
3111.8590
3116.2160
Report data
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