GENERAL INFO

Title: 000009811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 F 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: -660.964838449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1020 -66.5848 -82.5836 0.0001 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -660.964838449 Eh
Zero-point correction 0.161573 Eh
Thermal correction to Energy 0.172471 Eh
Thermal correction to Enthalpy 0.173416 Eh
Thermal correction to Gibbs Free Energy 0.124120 Eh
Sum of electronic and zero-point Energies -660.803265 Eh
Sum of electronic and thermal Energies -660.792367 Eh
Sum of electronic and thermal Enthalpies -660.791423 Eh
Sum of electronic and thermal Free Energies -660.840719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1020 -66.5848 -82.5836 0.0000 -0.0001 0.0002

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