GENERAL INFO

Title: 000136162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 F 4 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -968.588930916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0044 0.0003 0.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9102 -101.5790 -93.3057 0.0008 -5.3639 0.0328

JOB |

Energies

Energy Value Units
SCF Done: -968.588919487 Eh
Zero-point correction 0.152779 Eh
Thermal correction to Energy 0.167683 Eh
Thermal correction to Enthalpy 0.168628 Eh
Thermal correction to Gibbs Free Energy 0.108326 Eh
Sum of electronic and zero-point Energies -968.436141 Eh
Sum of electronic and thermal Energies -968.421236 Eh
Sum of electronic and thermal Enthalpies -968.420292 Eh
Sum of electronic and thermal Free Energies -968.480593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0003 -0.0043 0.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3375 -92.8788 -101.5809 -4.9048 -0.0010 -0.0027

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