GENERAL INFO
Title:
/GeomOpt_PBEPBE M63
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199949
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:
-1881.78000500
Eh
Energy
Value
Units
HF
-1881.780005
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.47226014
Eh
Energy
Value
Units
HF
-1888.4722601
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.47226014
Eh
Energy
Value
Units
HF
-1888.4722601
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.47953059
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.47953059
Eh
Zero-point correction
0.477034
Eh
Thermal correction to Energy
0.507334
Eh
Thermal correction to Enthalpy
0.508278
Eh
Thermal correction to Gibbs Free Energy
0.418632
Eh
Sum of electronic and zero-point Energies
-1888.002497
Eh
Sum of electronic and thermal Energies
-1887.972197
Eh
Sum of electronic and thermal Enthalpies
-1887.971253
Eh
Sum of electronic and thermal Free Energies
-1888.060898
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.0454
45.4289
49.4559
55.1349
73.6203
77.2085
87.1547
113.7715
117.6567
130.8694
137.8098
144.6201
149.3821
159.1115
161.6243
177.0483
185.1180
192.4574
211.2145
215.3246
218.5425
226.5061
233.4339
244.6654
248.5927
252.8438
261.2723
268.3096
283.9803
288.6177
296.2169
301.1031
314.0072
320.6024
334.5215
336.5606
366.2137
374.9828
393.6470
402.9058
410.4053
445.0984
468.8663
474.7691
491.0653
521.7388
523.1909
549.9880
555.4802
561.1641
574.1924
596.9253
642.3101
688.3643
726.4760
768.2441
773.6468
779.1236
815.0224
840.5434
846.3625
857.7591
873.8867
879.6048
886.6104
895.7579
904.4808
906.1848
909.9867
917.5700
920.6877
932.1557
947.7913
951.2332
953.9355
955.6178
967.0164
978.7356
982.3149
989.9325
999.8761
1007.3143
1024.8818
1058.1133
1090.3405
1094.6240
1108.4472
1131.9615
1137.3803
1143.2265
1155.2459
1159.9962
1179.4408
1185.2775
1197.7801
1204.3028
1226.6456
1237.1683
1244.4687
1281.3423
1285.6998
1289.8128
1311.4742
1319.4427
1321.7102
1324.6821
1329.1626
1336.4595
1337.6417
1339.8484
1341.3969
1345.9570
1352.3267
1365.6443
1381.0361
1383.8314
1385.5732
1387.2176
1389.6974
1391.2872
1392.9651
1394.7856
1395.6140
1399.7856
1404.7765
1408.0465
1413.7615
1415.2188
1416.6961
1423.3518
1435.2945
1450.8922
1453.5254
1590.8770
1594.5816
2716.8884
2773.7889
2914.5365
2934.8802
2937.9172
2943.0683
2943.2111
2950.5326
2954.0464
2955.3565
2956.3227
2959.7254
2987.3505
2991.3501
3019.3363
3019.6772
3024.5236
3025.5916
3025.7501
3032.4986
3032.7830
3041.8311
3045.1874
3046.4870
3052.6422
3055.3966
3058.6687
3064.2420
3069.6028
3072.7467
3074.1004
3086.5146
3106.4582
Report data
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