GENERAL INFO
Title:
/GeomOpt_PBEPBE M26
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199986
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C21H33Cl2NRu
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:
-1881.72849617
Eh
Energy
Value
Units
HF
-1881.7284962
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.43031687
Eh
Energy
Value
Units
HF
-1888.4303169
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.43031687
Eh
Energy
Value
Units
HF
-1888.4303169
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.43102518
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.43100742
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.43100742
Eh
Zero-point correction
0.473418
Eh
Thermal correction to Energy
0.503604
Eh
Thermal correction to Enthalpy
0.504548
Eh
Thermal correction to Gibbs Free Energy
0.416039
Eh
Sum of electronic and zero-point Energies
-1887.957590
Eh
Sum of electronic and thermal Energies
-1887.927403
Eh
Sum of electronic and thermal Enthalpies
-1887.926459
Eh
Sum of electronic and thermal Free Energies
-1888.014968
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-110.8997
23.2631
40.4547
54.4783
72.7957
85.2685
105.9923
116.5108
132.2285
141.5717
144.6247
150.9696
154.1987
164.0997
170.7735
177.2989
187.9972
197.7968
203.7657
206.6614
215.3956
226.1024
229.6456
239.8102
246.5919
248.6032
256.8621
259.1020
262.7037
273.1311
279.8192
285.3238
292.5804
298.3606
306.5500
328.6840
338.8545
346.7414
353.1636
362.4548
375.6416
401.1444
408.8828
438.2301
471.1532
478.7641
517.3327
533.5533
554.5187
558.5535
563.5130
574.5665
599.2839
668.8824
693.7777
720.6716
770.1410
771.4552
778.3093
778.7254
804.3505
810.9969
843.6819
850.0264
868.8481
886.0143
887.6504
893.7823
904.9027
910.4222
915.1078
919.3751
923.1417
928.2905
930.1097
948.3435
954.6016
959.5196
960.6491
967.5096
972.5124
977.3990
983.7689
1003.0529
1024.8383
1056.9771
1082.3167
1093.8918
1100.4724
1130.5959
1144.1759
1153.9727
1160.7085
1163.0932
1179.2599
1201.1757
1210.7142
1227.9262
1236.8355
1241.9403
1259.5184
1264.4668
1279.1691
1285.9981
1303.4071
1321.2763
1322.3490
1326.9196
1334.5910
1337.6644
1340.0869
1341.0953
1345.0256
1365.1862
1373.3264
1378.4569
1382.7790
1383.2000
1386.0421
1388.1870
1393.7346
1395.4073
1398.2054
1403.6491
1408.6052
1410.0616
1412.7560
1416.5372
1427.6535
1430.0249
1447.7329
1448.8905
1522.7116
1591.2358
1592.8431
2710.8554
2773.0547
2915.3212
2923.2862
2928.5771
2944.5247
2949.4177
2950.1356
2953.9759
2956.7113
2965.1804
2970.6347
3004.9263
3016.4194
3018.4716
3019.0489
3022.9989
3031.6297
3032.3211
3044.1895
3045.7138
3048.2888
3053.4782
3062.6155
3066.7497
3073.8736
3075.8111
3075.9707
3077.9104
3088.2704
3098.7761
3107.2072
3129.8529
Report data
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