GENERAL INFO

Title: 000069620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 8
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: -1106.02699824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 2.5268 0.0004 2.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3015 -89.4293 -89.1702 -0.0028 15.6841 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1106.02699661 Eh
Zero-point correction 0.128324 Eh
Thermal correction to Energy 0.144814 Eh
Thermal correction to Enthalpy 0.145759 Eh
Thermal correction to Gibbs Free Energy 0.084573 Eh
Sum of electronic and zero-point Energies -1105.898672 Eh
Sum of electronic and thermal Energies -1105.882182 Eh
Sum of electronic and thermal Enthalpies -1105.881238 Eh
Sum of electronic and thermal Free Energies -1105.942423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.5268 0.0000 2.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3125 -89.1841 -88.1586 -0.0002 -15.7117 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License