GENERAL INFO
Title:
/GeomOpt_PBEPBE M49
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199963
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C24H32Cl2N2Ru
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:
-2049.25831212
Eh
Energy
Value
Units
HF
-2049.2583121
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2056.77567823
Eh
Energy
Value
Units
HF
-2056.7756782
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2056.77567823
Eh
Energy
Value
Units
HF
-2056.7756782
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2056.77613500
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2056.77613518
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2056.77613518
Eh
Zero-point correction
0.480912
Eh
Thermal correction to Energy
0.514903
Eh
Thermal correction to Enthalpy
0.515848
Eh
Thermal correction to Gibbs Free Energy
0.413369
Eh
Sum of electronic and zero-point Energies
-2056.295223
Eh
Sum of electronic and thermal Energies
-2056.261232
Eh
Sum of electronic and thermal Enthalpies
-2056.260288
Eh
Sum of electronic and thermal Free Energies
-2056.362767
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-432.0272
17.2050
24.4012
33.1521
35.0702
37.2055
41.0120
46.6131
58.1096
74.8861
80.6603
93.7795
106.7033
111.9000
117.8316
123.5458
127.8095
131.2376
134.7036
138.7407
145.0880
153.8965
171.5428
179.8380
199.1296
204.9789
219.4979
236.4243
238.0474
243.0027
248.7388
266.7871
273.8503
280.3133
281.5857
305.5404
314.7138
333.2537
341.8060
354.3700
365.4834
380.1144
406.6451
455.4214
466.2070
493.1647
496.3692
515.4973
517.6009
539.2887
555.5349
562.0942
565.6391
570.0768
573.7641
580.1672
585.6718
599.8895
601.6817
619.0724
729.8133
738.3929
761.2400
792.3089
818.1606
837.4459
838.6285
852.2725
865.4802
866.9742
893.9444
898.6488
920.0692
922.1931
937.2129
942.8850
947.3910
948.6699
970.7483
977.1523
988.5948
991.6386
995.1773
996.3825
999.4957
1002.0508
1002.4995
1006.0508
1007.4055
1008.9423
1011.3117
1016.6965
1022.4421
1023.2030
1025.6352
1047.2410
1123.7444
1142.9195
1147.9954
1159.3827
1167.8683
1196.3912
1205.9345
1209.4464
1210.5856
1226.4759
1253.3345
1269.5129
1299.2338
1301.3605
1324.0706
1329.8843
1331.7943
1333.5525
1339.6944
1344.6528
1346.1492
1348.2419
1350.3457
1368.2488
1369.6397
1372.3708
1373.0931
1388.0341
1389.2337
1389.5774
1390.4600
1391.1736
1393.4532
1395.5643
1398.6774
1401.5847
1403.3129
1405.9018
1419.7211
1439.9449
1441.0554
1447.9688
1468.3031
1475.8268
1477.4982
1582.1182
1584.9689
1606.5178
1609.1210
2157.1692
2675.5593
2684.8263
2744.6103
2756.6936
2804.1155
2936.5217
2938.4994
2943.1855
2943.3746
2944.3945
2944.8147
2966.7414
2983.8996
3006.9713
3007.6518
3015.8863
3019.1530
3020.2147
3022.2924
3039.7305
3040.5318
3041.6254
3045.5611
3050.6084
3051.7741
3056.2216
3057.3580
3058.2518
3058.4068
3067.6441
3084.8756
Report data
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