GENERAL INFO
Title:
c_B3LYP
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194647
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Chamkin, Aleksandr
Formula:
C12H14Fe
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1729.68631980
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2076
-0.0531
0.2471
0.3271
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.6055
-81.3133
-81.2979
0.0658
-0.2454
-0.0003
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1729.68631980
Eh
Zero-point correction
0.225615
Eh
Thermal correction to Energy
0.237248
Eh
Thermal correction to Enthalpy
0.238193
Eh
Thermal correction to Gibbs Free Energy
0.187494
Eh
Sum of electronic and zero-point Energies
-1729.460705
Eh
Sum of electronic and thermal Energies
-1729.449071
Eh
Sum of electronic and thermal Enthalpies
-1729.448127
Eh
Sum of electronic and thermal Free Energies
-1729.498826
Eh
IR spectrum
Selected frequency:
.... select ....
Base
36.5811
63.6196
84.6961
166.5579
191.2264
215.0682
255.1976
313.2253
328.7413
382.6493
423.8497
472.5601
489.9216
502.1973
611.2602
611.7305
613.0337
615.3784
697.5533
798.9394
825.4296
829.5156
834.5647
848.5767
850.0414
853.9820
859.0540
865.4442
885.2640
910.4427
913.7884
918.3374
921.6829
982.6634
1020.3517
1020.9299
1039.6545
1061.5713
1064.0753
1067.0672
1072.0803
1075.3110
1088.1563
1134.5957
1243.9643
1256.4516
1289.0045
1295.0921
1351.5424
1379.1180
1382.6984
1397.6608
1410.6125
1415.2768
1437.5939
1453.7751
1454.4359
1490.4499
1497.8388
1501.0926
1517.1801
3027.4023
3028.0408
3057.4027
3092.1630
3097.6587
3224.0963
3227.2108
3228.4250
3230.5165
3237.7641
3243.1929
3244.0950
3249.8283
3255.3505
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2076
-0.0531
0.2471
0.3271
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.6055
-81.3133
-81.2979
0.0658
-0.2454
-0.0003
Report data
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