GENERAL INFO

Title: 000067867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -667.817785881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3580 -2.4392 -0.0028 3.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3719 -56.3464 -64.3597 4.5986 -0.0049 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -667.817791338 Eh
Zero-point correction 0.093624 Eh
Thermal correction to Energy 0.101861 Eh
Thermal correction to Enthalpy 0.102806 Eh
Thermal correction to Gibbs Free Energy 0.060113 Eh
Sum of electronic and zero-point Energies -667.724168 Eh
Sum of electronic and thermal Energies -667.715930 Eh
Sum of electronic and thermal Enthalpies -667.714986 Eh
Sum of electronic and thermal Free Energies -667.757678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3381 2.4582 -0.0005 3.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9790 -56.0480 -64.3597 4.8690 0.0017 -0.0001

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