GENERAL INFO
Title:
/GeomOpt_PBEPBE M13
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199999
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:
-2072.19991586
Eh
Energy
Value
Units
HF
-2072.1999159
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.91070755
Eh
Energy
Value
Units
HF
-2079.9107076
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.91070755
Eh
Energy
Value
Units
HF
-2079.9107076
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.94080459
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.94080459
Eh
Zero-point correction
0.526822
Eh
Thermal correction to Energy
0.560411
Eh
Thermal correction to Enthalpy
0.561355
Eh
Thermal correction to Gibbs Free Energy
0.464007
Eh
Sum of electronic and zero-point Energies
-2079.413982
Eh
Sum of electronic and thermal Energies
-2079.380394
Eh
Sum of electronic and thermal Enthalpies
-2079.379450
Eh
Sum of electronic and thermal Free Energies
-2079.476797
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.8250
23.8636
35.2241
44.9400
65.4146
71.1802
81.5275
95.8515
110.8325
126.1551
127.3674
132.4721
138.6497
147.6189
149.5383
163.7412
170.0037
173.5150
186.7511
189.4644
199.2183
212.5030
219.5029
228.1071
233.2388
237.0653
248.5029
267.1363
270.6477
273.5478
284.9279
288.5533
292.1791
296.4980
308.3652
312.4349
319.2685
332.6799
335.9282
354.0970
375.2354
401.8801
413.5314
416.9830
424.2735
436.1690
454.2085
462.7945
472.5600
512.2405
524.5772
532.0957
566.3659
583.0052
590.7065
603.6106
610.2972
628.0003
663.1830
686.0338
691.0035
721.0647
743.3934
753.8845
758.3891
765.4087
771.8630
783.5398
792.1626
802.1193
809.6987
820.9811
831.7894
859.5864
874.3828
879.3801
887.4318
890.2958
896.7711
898.7095
907.9924
911.7799
913.3838
929.9207
946.4730
958.3030
962.2717
964.2851
967.5198
970.4281
977.6881
984.1895
991.5004
1019.5412
1021.7257
1030.9840
1040.2969
1044.7905
1057.7773
1061.2789
1078.0062
1098.8085
1111.8872
1126.3127
1134.9458
1144.5080
1148.0215
1159.1412
1163.6063
1170.3809
1194.9025
1211.7994
1219.3121
1226.7894
1234.8853
1240.8591
1244.8272
1248.1287
1281.3649
1284.6342
1285.1406
1286.5066
1297.9931
1324.9128
1329.6115
1334.3717
1335.1322
1338.9024
1347.1195
1362.8296
1366.7810
1368.3676
1371.4429
1379.1198
1388.9376
1394.7609
1399.3729
1403.9184
1404.2457
1407.2107
1411.3341
1412.3479
1416.2254
1420.4630
1423.9148
1426.2173
1446.1123
1448.0188
1473.3232
1497.1844
1586.3533
1587.7133
1591.0514
1609.6085
2739.2658
2792.1195
2920.0424
2935.4178
2947.8542
2952.7790
2953.9819
2954.4396
2959.5968
2960.7134
2998.6556
3003.6932
3018.0061
3025.4056
3031.1658
3032.4139
3033.8644
3039.7369
3050.3559
3052.0309
3056.4557
3061.6320
3065.6505
3066.2727
3070.5181
3070.6739
3075.2678
3079.0725
3080.6168
3086.8841
3092.9255
3097.6956
3099.1140
3109.5803
3115.6347
Report data
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