GENERAL INFO
Title:
/GeomOpt_PBEPBE M59
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199953
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C26H35Cl2NRu
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:
-2072.29443427
Eh
Energy
Value
Units
HF
-2072.2944343
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.98259536
Eh
Energy
Value
Units
HF
-2079.9825954
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.98259536
Eh
Energy
Value
Units
HF
-2079.9825954
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.98379044
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.98379044
Eh
Zero-point correction
0.529050
Eh
Thermal correction to Energy
0.562621
Eh
Thermal correction to Enthalpy
0.563565
Eh
Thermal correction to Gibbs Free Energy
0.465498
Eh
Sum of electronic and zero-point Energies
-2079.454740
Eh
Sum of electronic and thermal Energies
-2079.421169
Eh
Sum of electronic and thermal Enthalpies
-2079.420225
Eh
Sum of electronic and thermal Free Energies
-2079.518293
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.6811
32.3970
39.7002
45.3123
55.6908
68.6454
70.2591
88.4708
99.7286
109.3940
111.7809
117.7004
127.8873
133.3837
139.0230
142.4660
158.4569
165.3114
168.2429
188.7563
201.6275
208.0892
210.7307
220.5159
221.2313
238.0000
241.5812
251.6438
263.2785
269.3953
275.7933
279.6003
285.6738
302.1197
310.7674
322.3877
333.2068
336.3218
360.0935
363.1324
381.9918
386.1946
394.6601
442.4295
450.3037
458.7069
473.3927
484.2539
513.1246
513.9512
526.2918
535.6669
563.1209
584.1738
593.2641
610.0942
617.8678
654.6533
687.0135
696.4422
721.3212
744.0104
755.4649
756.4217
764.2094
781.8170
789.1041
794.8373
834.5980
847.0914
857.8973
858.3967
881.5754
883.7735
892.5839
903.9574
904.7559
908.7335
911.2557
928.5985
953.5849
954.8096
959.0543
962.9393
966.4033
969.4724
972.7457
980.9976
985.5165
990.0413
1001.9792
1019.8275
1024.6273
1039.0099
1041.2777
1043.3281
1060.5649
1063.5802
1084.1089
1090.4890
1102.8612
1118.4848
1125.4747
1138.5258
1142.9975
1143.9048
1155.7582
1177.2056
1191.2166
1195.3551
1206.3143
1210.8227
1222.8413
1233.9744
1240.7691
1244.2867
1279.7467
1280.5249
1287.8264
1298.2072
1307.4447
1323.3752
1328.0850
1332.2277
1333.5118
1334.6557
1341.2070
1346.6119
1347.7172
1360.2249
1365.7246
1369.5045
1377.1366
1384.8321
1389.8193
1391.0685
1396.8681
1398.1356
1402.8076
1403.4964
1406.2705
1414.2984
1415.4208
1415.6473
1418.4831
1421.7873
1424.1558
1448.2975
1460.1584
1471.6268
1585.4476
1586.5699
1590.5746
1604.8603
2720.2400
2777.2917
2900.3272
2908.7554
2944.5061
2949.2110
2955.7726
2959.5018
2959.5261
2962.0247
2966.8118
2974.2426
2986.8030
3012.8343
3015.8024
3026.7011
3030.1773
3030.9179
3036.3365
3038.7978
3039.5377
3047.5388
3049.6314
3063.7665
3066.2455
3071.3855
3074.2826
3081.1051
3082.0482
3082.3678
3087.9996
3091.6477
3091.8756
3100.2096
3116.8786
Report data
This HTML file