GENERAL INFO

Title: 000136549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 4
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: -707.051131406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8722 -81.4999 -65.9426 0.0024 -0.2722 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -707.051132165 Eh
Zero-point correction 0.119918 Eh
Thermal correction to Energy 0.131758 Eh
Thermal correction to Enthalpy 0.132702 Eh
Thermal correction to Gibbs Free Energy 0.081683 Eh
Sum of electronic and zero-point Energies -706.931214 Eh
Sum of electronic and thermal Energies -706.919374 Eh
Sum of electronic and thermal Enthalpies -706.918430 Eh
Sum of electronic and thermal Free Energies -706.969449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8738 -81.4999 -65.9410 -0.0002 0.2950 0.0000

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