GENERAL INFO
Title:
/GeomOpt_PBEPBE M12
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200000
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:
-2049.20983481
Eh
Energy
Value
Units
HF
-2049.2098348
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2056.72997489
Eh
Energy
Value
Units
HF
-2056.7299749
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2056.72997489
Eh
Energy
Value
Units
HF
-2056.7299749
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2056.76342491
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2056.76342491
Eh
Zero-point correction
0.482648
Eh
Thermal correction to Energy
0.517367
Eh
Thermal correction to Enthalpy
0.518311
Eh
Thermal correction to Gibbs Free Energy
0.415091
Eh
Sum of electronic and zero-point Energies
-2056.280777
Eh
Sum of electronic and thermal Energies
-2056.246058
Eh
Sum of electronic and thermal Enthalpies
-2056.245113
Eh
Sum of electronic and thermal Free Energies
-2056.348333
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.2205
22.4356
31.7207
33.5060
37.8550
43.6669
58.4636
60.6299
74.3636
84.6983
101.9731
110.7362
114.8708
121.1736
124.8334
131.4565
138.1831
140.8130
146.8065
152.2952
168.3477
175.0613
177.6847
190.2213
207.7582
209.7622
223.5745
232.2624
236.2474
246.6237
254.6512
259.7634
271.3253
274.4470
274.5449
287.8444
295.6924
323.3975
331.4528
338.1367
340.3527
369.5663
411.4266
424.0361
432.0880
463.4126
493.1360
494.3869
511.7123
512.3309
553.4127
561.9602
564.7628
571.4787
574.3330
580.6582
585.0502
598.5312
606.2357
610.5696
728.3848
734.4129
759.8184
771.8818
784.3027
820.0814
836.6358
837.6380
852.5972
864.6430
865.3044
895.5052
904.0463
915.7029
921.2370
922.3856
922.6657
925.9607
944.2152
948.9492
976.9953
992.2257
992.5235
995.6456
996.1497
1001.8631
1003.0533
1003.6662
1006.8110
1007.7064
1009.2160
1012.2202
1019.8397
1024.7968
1027.4825
1048.8674
1128.8521
1144.0151
1147.9118
1162.5119
1169.5126
1196.8802
1209.8045
1210.2590
1227.8602
1243.6672
1258.3370
1270.3202
1298.5632
1299.6248
1302.8886
1326.1212
1328.6367
1330.7474
1333.9915
1341.7902
1345.0638
1345.9923
1350.5616
1364.4327
1367.2331
1368.7629
1369.7616
1372.5021
1385.1193
1389.5490
1391.8395
1392.7093
1393.2907
1393.6946
1396.8429
1399.6368
1403.0333
1405.6757
1418.7266
1437.6502
1441.2309
1453.9348
1466.8594
1472.4261
1494.2534
1579.3062
1582.8484
1605.6740
1607.6088
2678.6741
2685.5599
2746.0830
2759.1674
2923.0580
2936.2407
2936.7910
2938.1781
2938.8322
2939.2729
2944.5476
2998.9071
3004.2992
3007.6187
3008.1049
3012.6421
3016.2082
3017.2213
3021.9565
3040.0206
3040.5712
3040.6922
3042.6605
3044.1057
3050.5974
3054.0546
3057.2358
3057.6623
3058.3783
3058.5670
3092.1811
3114.8470
Report data
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