GENERAL INFO
Title:
/GeomOpt_PBEPBE M41
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199971
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:
-2072.17154306
Eh
Energy
Value
Units
HF
-2072.1715431
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.91255437
Eh
Energy
Value
Units
HF
-2079.9125544
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.91255437
Eh
Energy
Value
Units
HF
-2079.9125544
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.96197358
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.96197358
Eh
Zero-point correction
0.526854
Eh
Thermal correction to Energy
0.559842
Eh
Thermal correction to Enthalpy
0.560786
Eh
Thermal correction to Gibbs Free Energy
0.464625
Eh
Sum of electronic and zero-point Energies
-2079.435120
Eh
Sum of electronic and thermal Energies
-2079.402132
Eh
Sum of electronic and thermal Enthalpies
-2079.401187
Eh
Sum of electronic and thermal Free Energies
-2079.497349
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.9543
28.1615
40.1453
52.0098
56.9054
78.2797
84.4178
88.6845
100.1188
107.9304
122.1902
126.8725
129.9198
138.8525
151.5099
152.7359
162.3245
183.6966
194.5321
198.8956
204.5846
216.4881
222.6006
232.9646
241.3614
251.7594
259.4853
263.4836
271.4404
276.0921
283.0063
288.5479
302.9728
314.6502
325.0110
329.2567
333.9063
354.2716
364.3810
370.8735
395.9720
421.0606
439.1702
444.7837
460.1555
474.9147
487.0316
508.0535
520.6705
529.1555
529.3725
558.6435
570.5589
586.4317
597.5411
611.6822
618.1512
669.0929
690.3942
694.4902
719.2781
721.4966
744.7225
755.4427
756.9863
759.7630
772.6452
789.6054
795.4100
820.4746
846.9015
849.6815
859.7252
867.4149
886.0311
890.6434
894.7968
897.9636
902.0497
908.0897
914.1848
945.7818
953.6103
956.9929
958.1262
964.1593
966.2925
967.8476
975.4175
982.8265
988.6034
992.0050
1007.4809
1019.2395
1026.3541
1039.4187
1041.2193
1050.3537
1057.7872
1065.4131
1078.7460
1094.3875
1101.1566
1125.5756
1131.3580
1139.7822
1143.3259
1160.7977
1173.5872
1174.9413
1192.1597
1204.7911
1212.8818
1219.5213
1224.9741
1236.9741
1242.3047
1249.6115
1278.2476
1285.8131
1295.3668
1301.0044
1325.0486
1335.3600
1336.3109
1336.8567
1338.3740
1348.1360
1350.1251
1365.0276
1377.2295
1379.4140
1380.4792
1390.6111
1394.7487
1396.5419
1398.7736
1401.3285
1406.0878
1411.1468
1411.6104
1415.1886
1415.6478
1420.1638
1422.5810
1424.9037
1439.2278
1449.5837
1472.6948
1508.3129
1587.7065
1587.9477
1590.0723
1608.0107
2269.3371
2729.5783
2789.0536
2809.6090
2916.6652
2923.7000
2948.6944
2952.2477
2953.7335
2954.3646
2958.5644
2980.7516
3002.2746
3003.6821
3014.5004
3030.9297
3031.8514
3032.6149
3035.7904
3037.5684
3043.5937
3045.6551
3063.0426
3067.4632
3068.5926
3068.7881
3072.2637
3074.1644
3075.1705
3080.3115
3080.9684
3090.5238
3091.1809
3111.0502
3115.4628
Report data
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