GENERAL INFO
Title:
/GeomOpt_PBEPBE M75
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199937
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:
-2340.85014291
Eh
Energy
Value
Units
HF
-2340.8501429
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.99182330
Eh
Energy
Value
Units
HF
-2349.9918233
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.99182330
Eh
Energy
Value
Units
HF
-2349.9918233
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.99279011
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.99279011
Eh
Zero-point correction
0.630434
Eh
Thermal correction to Energy
0.669546
Eh
Thermal correction to Enthalpy
0.670490
Eh
Thermal correction to Gibbs Free Energy
0.561896
Eh
Sum of electronic and zero-point Energies
-2349.362356
Eh
Sum of electronic and thermal Energies
-2349.323244
Eh
Sum of electronic and thermal Enthalpies
-2349.322300
Eh
Sum of electronic and thermal Free Energies
-2349.430894
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-176.5870
19.5651
31.0989
34.4188
41.0944
54.2464
63.5259
72.2798
79.6096
84.0075
94.0190
102.5498
121.5578
125.1797
129.1171
135.0382
138.6504
146.1911
150.0901
152.6300
163.4927
168.7408
179.7779
183.6694
190.5602
201.8143
206.7661
210.5461
224.5888
233.1190
240.7223
241.8941
250.2543
255.6173
256.0026
262.0235
264.9487
273.2217
280.5546
287.5366
291.7264
293.2901
306.9901
330.2916
336.6502
347.0611
363.3693
373.4517
398.3724
400.3067
404.7439
408.0803
435.8581
448.5368
468.5722
472.8137
489.7299
518.0613
519.0056
538.4557
553.1567
557.4718
558.8174
564.6239
573.8940
581.7635
598.2342
603.9815
608.2597
659.5942
682.6507
687.6402
692.7028
703.5059
720.7874
735.6208
750.6251
760.7272
768.3064
777.4027
779.5693
806.8759
823.0809
832.8040
847.3416
851.3514
869.2914
880.6205
882.8940
888.8726
894.6013
896.0815
898.4928
911.2316
916.3154
921.6182
923.7499
929.1194
938.9750
947.6767
949.2776
954.0457
955.6924
957.0112
959.9995
967.6113
970.6871
972.9389
976.3164
978.7485
980.0026
982.3148
984.2321
1002.6835
1021.9856
1025.6080
1025.6506
1032.7298
1058.5993
1067.6729
1069.8782
1085.4289
1094.4043
1101.5972
1124.7712
1125.0843
1131.2712
1138.4345
1144.3256
1147.7032
1153.1068
1154.7456
1165.7684
1175.9977
1177.8478
1180.2989
1202.7947
1210.3102
1227.7741
1237.6926
1242.4277
1245.7719
1265.6271
1280.5074
1280.6472
1286.0584
1287.8944
1314.2223
1320.6183
1322.5291
1326.7757
1334.9207
1337.3874
1340.0153
1341.3039
1345.5554
1365.7862
1367.4683
1370.6641
1378.9022
1383.1991
1384.9272
1388.8295
1389.9920
1393.7303
1395.5776
1396.3922
1398.8639
1404.3491
1408.9447
1409.8639
1413.5374
1416.3615
1424.8604
1426.7219
1429.9013
1432.3979
1449.1671
1449.7136
1461.9538
1474.3374
1573.6116
1584.2265
1592.2431
1593.7235
1598.6579
1604.6990
2203.9380
2713.8070
2772.8142
2892.8227
2927.3197
2936.5051
2942.3633
2947.5967
2950.2855
2952.1815
2955.2641
2964.8891
2974.7822
3012.5934
3016.5316
3021.2187
3022.6184
3031.0464
3040.3143
3042.1655
3046.9929
3056.1573
3061.3154
3063.0339
3064.2011
3067.7856
3067.9852
3070.0962
3074.7400
3074.7897
3075.3062
3076.5285
3077.1792
3078.2309
3078.8366
3087.3796
3089.5956
3090.1344
3097.9147
3109.4999
3114.4843
Report data
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