GENERAL INFO
Title:
/GeomOpt_PBEPBE M18
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199994
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:
-1881.72613886
Eh
Energy
Value
Units
HF
-1881.7261389
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.42895853
Eh
Energy
Value
Units
HF
-1888.4289585
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.42895853
Eh
Energy
Value
Units
HF
-1888.4289585
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.42938807
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.42938556
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.42938556
Eh
Zero-point correction
0.473902
Eh
Thermal correction to Energy
0.503836
Eh
Thermal correction to Enthalpy
0.504781
Eh
Thermal correction to Gibbs Free Energy
0.417077
Eh
Sum of electronic and zero-point Energies
-1887.955483
Eh
Sum of electronic and thermal Energies
-1887.925549
Eh
Sum of electronic and thermal Enthalpies
-1887.924605
Eh
Sum of electronic and thermal Free Energies
-1888.012308
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-120.2906
34.8720
38.5846
54.1221
76.6881
89.2462
101.8379
105.3644
120.6363
137.5614
144.5289
150.9076
159.6516
166.4467
169.7636
184.9795
196.7386
197.9755
205.1236
208.5618
214.4742
225.1122
238.2231
245.5816
252.1259
254.6948
257.4165
267.2628
273.3941
279.9076
287.2812
291.3796
295.1533
300.2242
322.0504
328.9747
332.8420
360.3205
368.1379
387.0405
401.6255
405.3959
419.0920
435.8608
466.1890
481.4846
520.7927
556.1783
561.4152
565.8600
572.5837
577.9953
597.5649
670.7570
688.4590
723.6090
766.8905
777.6093
781.2124
785.3088
806.3525
812.6831
846.4403
849.8409
870.1651
886.7629
887.4051
894.9214
898.1550
906.8531
911.1869
919.1461
920.9749
921.7178
926.9613
947.7251
950.7543
959.2748
962.4548
971.0744
973.0482
981.2367
988.0601
1003.0983
1024.5376
1059.3111
1081.1643
1094.8142
1105.6230
1130.1113
1143.6265
1152.4759
1161.7147
1169.2362
1179.1149
1200.0920
1215.0907
1226.5994
1235.7033
1243.8853
1251.7725
1257.0935
1278.8938
1285.7571
1291.3289
1318.2111
1320.6619
1326.9951
1333.6030
1336.9894
1338.0616
1339.5572
1342.3954
1366.3652
1371.2066
1374.6680
1379.8157
1386.0687
1387.6695
1388.2355
1393.1598
1396.9192
1399.0973
1400.3112
1409.6825
1411.7024
1415.0110
1417.4732
1422.8264
1427.4965
1445.1536
1446.9053
1503.3855
1588.9139
1592.3570
2715.0946
2772.4723
2913.6637
2924.7681
2946.6280
2947.3400
2947.8046
2950.4556
2953.1757
2953.4107
2954.2974
2960.4763
3015.3419
3018.4329
3023.6590
3026.7921
3029.6962
3032.2821
3034.8058
3038.0000
3038.7062
3056.7161
3061.0794
3062.1748
3064.0589
3066.0307
3074.6963
3076.6715
3084.2526
3088.7734
3096.0238
3119.3265
3125.6501
Report data
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