GENERAL INFO
Title:
/GeomOpt_PBEPBE M19
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199993
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
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:
-1881.71755227
Eh
Energy
Value
Units
HF
-1881.7175523
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.42946364
Eh
Energy
Value
Units
HF
-1888.4294636
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.42946364
Eh
Energy
Value
Units
HF
-1888.4294636
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.43054199
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.43008166
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.43008166
Eh
Zero-point correction
0.473722
Eh
Thermal correction to Energy
0.503675
Eh
Thermal correction to Enthalpy
0.504619
Eh
Thermal correction to Gibbs Free Energy
0.416633
Eh
Sum of electronic and zero-point Energies
-1887.956360
Eh
Sum of electronic and thermal Energies
-1887.926407
Eh
Sum of electronic and thermal Enthalpies
-1887.925463
Eh
Sum of electronic and thermal Free Energies
-1888.013449
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-114.3059
30.0085
40.8963
46.8076
72.7281
85.1547
91.0278
99.6473
125.8197
134.7880
145.4267
154.0608
161.9659
173.3926
174.0212
189.0466
201.2658
201.8441
203.5398
209.7649
217.0901
225.9368
236.8015
247.5073
252.4727
256.0396
263.5357
268.1439
278.9994
282.6964
286.0549
287.3507
299.6143
303.2737
318.4297
329.4929
330.4804
360.2670
364.8318
386.5559
395.2652
401.7628
416.6410
437.4331
465.9746
480.3757
520.3230
555.2744
558.8235
560.7859
567.5235
577.7757
597.5354
670.8965
689.1837
722.9323
765.8228
777.2474
781.0214
781.6633
802.6697
809.7938
846.7330
850.7482
870.5069
883.8996
887.4167
894.2059
895.5718
906.6320
910.4921
919.8310
921.3876
921.9476
927.3810
947.3789
953.8778
958.9305
962.6567
969.9313
973.2285
980.5273
991.2398
1003.3402
1025.1163
1059.5207
1080.0674
1094.7821
1104.8861
1130.0198
1143.7536
1152.6198
1159.2077
1171.4463
1178.2885
1201.0996
1215.0407
1226.9189
1236.2285
1243.9235
1249.9809
1256.8964
1279.2564
1287.1056
1290.4901
1318.7963
1320.4838
1325.7671
1333.0954
1337.1927
1337.6948
1339.3053
1342.5598
1366.8556
1370.3389
1374.5494
1379.9732
1385.4667
1387.2160
1387.7430
1392.0567
1396.4384
1398.6594
1400.5145
1408.5959
1411.8065
1414.4330
1417.0304
1422.0007
1427.1077
1444.5859
1447.4955
1502.9200
1589.2045
1592.2893
2717.5763
2772.9504
2915.7798
2926.9953
2939.3464
2946.8407
2948.0341
2950.5994
2951.0516
2952.2792
2954.1219
2960.3231
3010.6301
3018.9901
3025.5313
3029.2074
3030.1867
3032.0123
3036.4783
3036.9296
3038.6517
3054.5161
3061.3924
3063.5205
3063.9397
3064.2403
3066.0129
3074.5583
3076.6338
3085.6722
3088.7986
3115.2191
3120.5749
Report data
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