GENERAL INFO
Title:
/GeomOpt_PBEPBE M20
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199992
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
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:
-2049.27093055
Eh
Energy
Value
Units
HF
-2049.2709306
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2056.78565140
Eh
Energy
Value
Units
HF
-2056.7856514
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2056.78565140
Eh
Energy
Value
Units
HF
-2056.7856514
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2056.78641903
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2056.78641903
Eh
Zero-point correction
0.485068
Eh
Thermal correction to Energy
0.518984
Eh
Thermal correction to Enthalpy
0.519928
Eh
Thermal correction to Gibbs Free Energy
0.417696
Eh
Sum of electronic and zero-point Energies
-2056.301351
Eh
Sum of electronic and thermal Energies
-2056.267435
Eh
Sum of electronic and thermal Enthalpies
-2056.266491
Eh
Sum of electronic and thermal Free Energies
-2056.368723
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.0486
21.0692
21.8137
35.0436
38.3167
47.9861
51.1546
63.3756
79.3279
80.6688
104.6938
108.0457
117.4928
120.1236
126.8619
129.4790
137.9391
140.7180
144.4192
146.3331
162.0605
169.4694
178.5543
201.4845
206.2114
208.8696
213.7154
234.8434
242.9222
247.8466
264.8340
270.5608
273.1589
275.9027
288.9357
294.6478
317.2148
322.3027
332.4966
368.9151
411.9894
436.4529
457.0701
493.7556
494.7629
513.2688
517.3876
520.8613
548.5955
562.1049
563.3700
570.1634
572.3031
580.0041
586.0465
588.7877
603.7917
722.9188
729.4717
736.5132
741.0977
743.4276
768.4747
810.7586
820.6960
837.1853
837.5929
838.4468
846.0356
865.0036
865.6802
911.2594
921.8623
922.5267
936.8920
945.6601
949.3464
974.0041
991.9733
992.0861
995.1067
995.7949
1002.0776
1002.6873
1003.4560
1007.5082
1008.7539
1010.2305
1013.0778
1015.5518
1023.4273
1024.6185
1026.4709
1037.2968
1042.3486
1045.2784
1122.2092
1125.6799
1142.0773
1147.1950
1158.7154
1167.4564
1198.0959
1209.5809
1210.0109
1229.1178
1256.4124
1270.6575
1300.4022
1303.5704
1328.9245
1329.8643
1332.0810
1334.0310
1334.2712
1345.0441
1346.0753
1348.4166
1350.0954
1352.2473
1358.5798
1369.0478
1370.0040
1371.0002
1375.3435
1388.6074
1389.6629
1390.9162
1392.3058
1393.4699
1393.9634
1394.2035
1398.5439
1403.4368
1405.9401
1423.8329
1439.7969
1441.1880
1458.9369
1475.2475
1478.7532
1582.5000
1584.4616
1607.4289
1607.5943
2682.9723
2685.4726
2738.8540
2752.2744
2926.9808
2936.3101
2936.6552
2940.8050
2941.7551
2942.0727
2943.0553
2943.7501
2944.0752
3007.9132
3008.0305
3016.6042
3017.2240
3018.0548
3019.1228
3019.3222
3040.1193
3040.1691
3040.6727
3041.7506
3042.5450
3042.8161
3043.2646
3047.1567
3057.0014
3057.1641
3058.0315
3058.2892
Report data
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