GENERAL INFO
Title:
/GeomOpt_PBEPBE M52
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199960
Program:
Gaussian 16 ES64L-G16RevC.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
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:
-2072.22102486
Eh
Energy
Value
Units
HF
-2072.2210249
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.93643223
Eh
Energy
Value
Units
HF
-2079.9364322
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.93643223
Eh
Energy
Value
Units
HF
-2079.9364322
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.93928320
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.93757146
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.95613792
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.95613792
Eh
Zero-point correction
0.524952
Eh
Thermal correction to Energy
0.557825
Eh
Thermal correction to Enthalpy
0.558770
Eh
Thermal correction to Gibbs Free Energy
0.463157
Eh
Sum of electronic and zero-point Energies
-2079.431186
Eh
Sum of electronic and thermal Energies
-2079.398313
Eh
Sum of electronic and thermal Enthalpies
-2079.397368
Eh
Sum of electronic and thermal Free Energies
-2079.492981
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-295.4541
22.6823
37.4716
45.1057
48.5005
67.9553
70.6962
76.5666
90.4055
103.4636
115.5728
120.6660
128.4361
131.3543
143.4267
150.6657
157.7961
161.8558
166.8818
192.3714
193.9398
204.7389
213.3284
219.0412
230.7523
237.4510
244.6082
247.5693
260.4660
269.2640
272.4376
288.1850
293.7066
300.9202
310.7424
326.2652
342.8992
349.0616
353.8328
370.4266
384.0189
405.8852
410.0580
427.2322
432.1051
459.0285
464.4200
473.0390
511.2221
521.4446
528.0733
529.4831
566.7596
583.2646
605.3611
610.0933
622.9341
627.2187
665.0968
687.3058
695.1660
721.7849
744.3398
752.0271
759.5443
765.5093
786.4823
791.4140
802.9854
803.0315
822.0358
828.1464
860.4308
871.2300
882.2865
885.6335
892.0843
896.8855
907.8062
914.7122
930.6299
943.0905
947.4864
957.1902
958.8189
960.8350
964.6139
969.0730
970.5422
973.4664
981.2811
992.8717
1013.0854
1018.2598
1024.5564
1029.0662
1039.8794
1049.7754
1055.6952
1056.7566
1073.7266
1097.0083
1112.3477
1127.0654
1139.4933
1143.1903
1145.4125
1162.0337
1162.5693
1171.3035
1193.3603
1211.7047
1211.9903
1215.9335
1225.6753
1234.8496
1243.5768
1245.9852
1279.3652
1287.8581
1298.9734
1300.9339
1325.0859
1329.1816
1335.0416
1335.7447
1338.7600
1340.9005
1351.4606
1365.1892
1368.6348
1376.4563
1379.6860
1384.3978
1395.4199
1397.3362
1401.0833
1402.1380
1405.7315
1409.3471
1410.3981
1416.1600
1417.9048
1422.9275
1424.5442
1430.3186
1450.2725
1457.6853
1475.5440
1487.6655
1586.7487
1590.6308
1591.3046
1604.5408
2167.7042
2740.2688
2798.9177
2803.7834
2916.0930
2930.6825
2948.4490
2952.5203
2953.1678
2958.0794
2959.4748
2961.4664
2992.4019
3015.8653
3024.5084
3030.1033
3032.2587
3033.0122
3037.8328
3047.5204
3047.8606
3050.9692
3061.1337
3065.4326
3066.4063
3066.4969
3069.0326
3073.9647
3078.9218
3079.3576
3087.3329
3089.9919
3095.9981
3097.8854
3103.7399
Report data
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