GENERAL INFO
Title:
/GeomOpt_PBEPBE M77
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199935
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C38H43Cl2NRu
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:
-2531.26523096
Eh
Energy
Value
Units
HF
-2531.265231
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.40439952
Eh
Energy
Value
Units
HF
-2541.4043995
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.40439952
Eh
Energy
Value
Units
HF
-2541.4043995
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.49594449
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.49576377
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.49576377
Eh
Zero-point correction
0.680155
Eh
Thermal correction to Energy
0.722552
Eh
Thermal correction to Enthalpy
0.723497
Eh
Thermal correction to Gibbs Free Energy
0.606676
Eh
Sum of electronic and zero-point Energies
-2540.815609
Eh
Sum of electronic and thermal Energies
-2540.773211
Eh
Sum of electronic and thermal Enthalpies
-2540.772267
Eh
Sum of electronic and thermal Free Energies
-2540.889088
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-162.0589
23.4381
27.6569
28.9383
38.8069
45.4682
47.3235
50.8889
54.7062
70.0154
79.4397
85.5858
86.8135
93.1237
99.6528
109.0324
118.1877
124.6765
129.6429
138.2731
149.4467
154.0233
157.9094
160.3217
178.9995
182.3904
183.4965
193.4654
201.8805
212.5498
220.2419
234.2760
234.9706
238.9187
241.1088
246.2948
263.1087
273.3895
274.1251
276.5110
284.4413
290.3093
301.6660
306.5218
312.5092
327.6089
332.5891
338.4478
352.4162
377.6435
399.3273
406.4107
413.8477
415.0901
428.1676
438.4454
441.1999
453.5480
466.6034
470.3355
509.4049
514.4608
526.8076
531.8944
542.3710
547.1025
568.8708
574.1173
582.2871
603.2412
606.1496
607.6937
611.0432
623.7289
628.3363
661.7105
685.6223
688.5301
692.7601
693.8892
718.4942
742.1923
746.4078
753.4004
754.0105
755.3239
763.9247
779.9999
790.3232
793.2001
810.1998
817.1736
819.3999
821.8974
823.0151
826.9641
833.5066
859.0626
867.6481
879.8109
881.2187
884.4582
891.7111
896.5283
902.9463
907.8280
910.3373
942.8056
946.5556
946.5882
949.9014
956.1971
957.7231
965.8189
968.6720
969.6566
971.8841
972.1148
975.9882
980.9371
981.4296
981.8973
990.9754
991.7272
1018.9874
1021.9880
1024.1487
1025.6162
1031.7649
1039.3007
1046.3556
1055.9960
1059.9224
1067.0148
1067.5827
1077.3617
1097.5974
1116.1219
1123.8810
1125.1704
1125.7419
1131.8683
1142.9446
1143.3686
1145.1460
1148.9940
1151.5784
1159.0915
1175.9386
1178.0023
1193.4720
1212.8002
1214.2631
1216.1432
1228.2629
1234.8777
1240.1685
1242.2931
1244.1402
1279.4285
1282.6799
1283.6184
1285.1381
1287.2453
1300.0804
1303.4344
1324.4240
1333.8581
1334.9730
1335.5457
1338.5416
1349.4063
1365.4190
1367.9038
1370.0396
1371.3164
1374.2030
1376.9491
1389.7933
1396.4678
1397.8668
1404.6952
1405.3391
1406.1025
1410.5519
1410.8873
1411.7313
1413.7403
1419.7369
1423.1358
1424.9557
1428.3491
1434.6570
1448.7155
1449.9200
1472.2622
1472.4032
1479.5042
1581.2846
1583.9196
1586.3699
1589.5927
1592.2778
1603.4975
1605.2666
1607.8484
2185.1294
2215.5588
2736.6349
2790.6945
2918.0242
2928.3638
2939.9844
2947.3432
2951.2151
2953.3332
2957.5643
2958.6589
3011.7514
3024.6175
3029.5380
3030.0799
3031.0506
3038.3948
3046.2249
3048.3181
3048.3892
3055.8918
3059.6907
3063.8569
3064.5348
3065.5404
3065.8155
3069.2256
3069.6509
3070.0087
3072.1084
3073.9723
3078.6521
3080.0362
3081.1352
3084.9202
3089.0472
3089.7738
3093.5231
3094.2947
3105.2153
3108.6919
3115.8678
Report data
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