GENERAL INFO
Title:
/GeomOpt_PBEPBE M56
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199956
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:
-1881.73441287
Eh
Energy
Value
Units
HF
-1881.7344129
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.44333784
Eh
Energy
Value
Units
HF
-1888.4433378
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.44333784
Eh
Energy
Value
Units
HF
-1888.4433378
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.45009913
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.45009913
Eh
Zero-point correction
0.472635
Eh
Thermal correction to Energy
0.502302
Eh
Thermal correction to Enthalpy
0.503246
Eh
Thermal correction to Gibbs Free Energy
0.415929
Eh
Sum of electronic and zero-point Energies
-1887.977465
Eh
Sum of electronic and thermal Energies
-1887.947797
Eh
Sum of electronic and thermal Enthalpies
-1887.946853
Eh
Sum of electronic and thermal Free Energies
-1888.034170
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-480.4991
41.0675
44.7607
53.2125
64.2445
83.2698
102.7916
119.8231
121.9430
131.7209
138.1480
145.9640
149.2451
157.1031
162.3475
165.8174
184.6060
186.3889
202.2790
209.6751
213.4098
219.0648
241.9526
243.6852
244.4989
254.7162
258.3573
274.6718
278.1112
279.1523
291.5538
300.1640
310.2191
329.0241
333.1437
341.4125
363.9405
374.7621
384.0902
401.3305
405.9025
435.4285
469.0506
470.5001
478.2748
517.9082
532.3007
554.3456
560.2703
565.2185
576.3170
599.3088
616.6590
665.1521
687.9580
721.0295
766.9109
780.4547
787.2147
803.1250
807.4570
844.4826
849.7985
866.8518
886.1919
886.9523
894.2479
895.8474
911.6603
920.5709
923.2242
928.5901
934.7343
940.9430
947.7259
954.6350
959.3669
962.4326
967.8082
972.4784
974.1198
982.8144
1002.6750
1014.5415
1024.2270
1056.7675
1085.5857
1092.3812
1100.5545
1130.3737
1144.2150
1154.9051
1160.1635
1165.1897
1177.6976
1198.4781
1208.1365
1210.5454
1227.6023
1238.2959
1242.4909
1266.8975
1279.0660
1285.3802
1320.1951
1321.9627
1326.6086
1334.8849
1337.5982
1337.8152
1339.4829
1340.9279
1347.1057
1365.7073
1380.5438
1383.0015
1384.6039
1386.4125
1388.7886
1393.5341
1394.8566
1398.4513
1400.3986
1401.2313
1408.0282
1409.4483
1412.8834
1416.4927
1426.2738
1431.7811
1448.9572
1458.9321
1480.1816
1591.1013
1591.7749
2145.1455
2712.9347
2773.3162
2800.3809
2924.3447
2943.1993
2943.9724
2948.7872
2950.5741
2952.7414
2955.8198
2963.1550
2963.2109
2988.4041
3019.5947
3019.9491
3024.0113
3024.3507
3031.3860
3040.4966
3040.9233
3045.3534
3056.7268
3062.5942
3062.7681
3063.5678
3067.4909
3072.2869
3074.3839
3074.8367
3087.2398
3091.9941
3102.5933
Report data
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