GENERAL INFO
Title:
/GeomOpt_PBEPBE M10
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200002
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C24H31Cl2NRu
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:
-1994.16364820
Eh
Energy
Value
Units
HF
-1994.1636482
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2001.42341982
Eh
Energy
Value
Units
HF
-2001.4234198
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2001.42341982
Eh
Energy
Value
Units
HF
-2001.4234198
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2001.45818767
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2001.45818767
Eh
Zero-point correction
0.473952
Eh
Thermal correction to Energy
0.504641
Eh
Thermal correction to Enthalpy
0.505585
Eh
Thermal correction to Gibbs Free Energy
0.414145
Eh
Sum of electronic and zero-point Energies
-2000.984236
Eh
Sum of electronic and thermal Energies
-2000.953547
Eh
Sum of electronic and thermal Enthalpies
-2000.952603
Eh
Sum of electronic and thermal Free Energies
-2001.044042
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.7457
34.7999
38.5454
50.4164
59.8486
75.2544
82.0498
103.9606
110.7435
121.5998
127.4127
129.9363
139.3595
149.8613
161.0246
171.2447
175.1439
191.7388
206.1487
217.5996
231.3598
233.4864
238.6320
243.4318
251.5351
267.2533
271.6173
278.3773
292.8468
298.7214
315.6442
320.0920
327.0220
335.5373
337.1610
349.7976
354.7293
374.2565
396.5030
407.8868
426.2791
449.5204
462.8199
465.6056
512.3628
529.9776
534.4315
564.0126
584.5706
602.2206
603.4091
626.6380
646.7255
687.1794
691.8246
722.6842
728.4807
747.2292
754.2692
760.4570
765.7584
794.4269
815.5875
816.7366
824.3011
840.3273
856.2799
868.2639
874.6281
884.4462
886.7231
898.4470
905.9816
909.3858
945.6640
957.3180
960.0623
963.5638
969.2423
970.2691
977.0701
988.2570
991.9974
1019.2319
1019.5649
1030.8472
1039.1783
1046.5747
1057.0166
1059.4344
1077.3001
1098.4422
1116.5542
1125.6560
1125.9153
1144.3084
1147.3365
1157.6981
1173.3498
1190.2690
1208.8856
1221.2612
1226.7434
1230.9209
1239.5948
1240.7030
1277.4317
1282.3625
1285.3012
1294.3380
1317.7951
1324.6938
1331.4959
1334.8661
1335.8321
1337.7832
1345.0784
1352.7836
1364.1822
1368.8960
1375.7619
1386.2295
1392.3069
1400.6920
1402.7090
1403.5484
1405.2813
1405.5725
1411.6538
1413.7987
1420.4476
1422.5308
1424.1370
1426.2792
1448.8712
1472.2173
1585.5445
1588.9238
1591.8756
1605.8781
2727.7461
2779.3237
2883.1938
2923.4655
2948.8270
2951.9600
2952.3911
2954.7042
2955.5983
2960.8445
3012.8925
3021.3964
3029.2844
3030.8779
3032.6853
3038.8435
3041.3610
3043.2072
3047.3660
3051.3727
3052.4512
3065.1937
3066.5635
3068.6359
3070.1008
3073.8892
3080.9758
3086.2344
3095.7921
3096.9875
3097.1140
Report data
This HTML file