GENERAL INFO
Title:
/GeomOpt_PBEPBE M25
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199987
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:
-1881.72864988
Eh
Energy
Value
Units
HF
-1881.7286499
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.43023851
Eh
Energy
Value
Units
HF
-1888.4302385
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.43023851
Eh
Energy
Value
Units
HF
-1888.4302385
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.43081658
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.43081486
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.43081486
Eh
Zero-point correction
0.473242
Eh
Thermal correction to Energy
0.503514
Eh
Thermal correction to Enthalpy
0.504458
Eh
Thermal correction to Gibbs Free Energy
0.416008
Eh
Sum of electronic and zero-point Energies
-1887.957573
Eh
Sum of electronic and thermal Energies
-1887.927301
Eh
Sum of electronic and thermal Enthalpies
-1887.926357
Eh
Sum of electronic and thermal Free Energies
-1888.014807
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-68.3797
30.9193
42.3328
54.2135
72.7697
98.9846
103.0818
113.9927
121.9689
136.9842
141.1247
146.5630
153.4737
160.3960
169.8778
177.5405
184.9211
193.3945
201.6944
209.5653
214.2883
221.8519
235.5474
236.2640
239.8438
247.6523
252.2661
260.3574
265.5578
270.0527
274.4839
280.5253
287.0252
287.7553
306.0447
325.7352
340.2970
348.6166
361.3450
364.0840
374.2261
399.1935
408.7879
439.2071
468.1742
476.9094
516.7575
526.6099
549.2227
557.1976
566.8087
574.9080
595.9467
668.2852
691.1745
722.4443
769.5470
770.8515
778.2687
778.9658
807.7059
812.4989
843.9843
848.7013
868.9808
885.2695
888.7404
894.9142
900.4402
908.1587
912.7063
919.6523
921.9446
929.8627
930.7740
947.6487
952.8306
959.3532
960.0444
966.1872
972.3561
978.2578
982.5242
999.6333
1023.8805
1056.3863
1085.7290
1092.6585
1100.9978
1129.6177
1143.8244
1153.8361
1160.3529
1165.7965
1181.2160
1200.1109
1208.7542
1227.6026
1235.0025
1241.9171
1265.0568
1266.1424
1280.6337
1289.4678
1298.9880
1320.5735
1321.8710
1327.4120
1332.0257
1338.0814
1339.8887
1342.5409
1345.5199
1364.5255
1373.4436
1379.7562
1381.9857
1383.6472
1386.0419
1389.7824
1392.1856
1395.7064
1397.1847
1402.5316
1406.8986
1409.9829
1412.0855
1416.6578
1424.2389
1428.9196
1444.0619
1449.0768
1524.2594
1590.8941
1593.1218
2710.6362
2772.1018
2923.2742
2936.5979
2937.6645
2940.7911
2947.6728
2948.3970
2953.3850
2957.7184
2966.5897
2967.2335
3012.6572
3014.2982
3017.7477
3022.1522
3026.1527
3030.6207
3032.9652
3041.4001
3042.1069
3049.8882
3055.1927
3062.6661
3063.1386
3063.8415
3075.1732
3076.4781
3081.9695
3087.7536
3099.8711
3100.2899
3127.7292
Report data
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