GENERAL INFO
Title:
o_B3LYP
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194623
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Chamkin, Aleksandr
Formula:
C10H9ClFe
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:
-2110.64341919
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3883
0.3215
-1.5914
1.6694
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-92.4171
-78.8265
-84.1248
-0.5971
2.9440
1.1180
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2110.64341919
Eh
Zero-point correction
0.159982
Eh
Thermal correction to Energy
0.169827
Eh
Thermal correction to Enthalpy
0.170771
Eh
Thermal correction to Gibbs Free Energy
0.123783
Eh
Sum of electronic and zero-point Energies
-2110.483437
Eh
Sum of electronic and thermal Energies
-2110.473592
Eh
Sum of electronic and thermal Enthalpies
-2110.472648
Eh
Sum of electronic and thermal Free Energies
-2110.519636
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.7270
93.5918
163.7609
217.9136
278.6119
303.2942
376.5517
376.9130
444.2187
469.2326
489.5855
499.5779
607.8870
611.6879
614.9568
618.5890
821.6654
828.3742
841.5759
845.0552
850.2981
854.9477
860.2121
863.0875
878.4355
900.5086
909.9086
921.9291
923.8576
1021.2201
1022.6911
1033.5649
1040.4486
1067.5509
1073.6252
1076.1319
1135.6613
1191.4481
1237.7486
1290.2847
1365.3911
1376.8632
1388.6827
1394.6882
1426.9310
1455.1568
1455.5309
1456.3316
3231.8771
3232.1368
3235.7108
3245.5073
3246.1542
3246.4069
3257.1809
3257.7423
3261.2409
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3883
0.3215
-1.5914
1.6693
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-92.4171
-78.8265
-84.1248
-0.5971
2.9440
1.1180
Report data
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