GENERAL INFO

Title: 000015147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 F 3
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: -529.376023256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 3.9112 0.0001 3.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8805 -47.0704 -50.4607 -0.0012 0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -529.376023252 Eh
Zero-point correction 0.073836 Eh
Thermal correction to Energy 0.080965 Eh
Thermal correction to Enthalpy 0.081909 Eh
Thermal correction to Gibbs Free Energy 0.042100 Eh
Sum of electronic and zero-point Energies -529.302187 Eh
Sum of electronic and thermal Energies -529.295058 Eh
Sum of electronic and thermal Enthalpies -529.294114 Eh
Sum of electronic and thermal Free Energies -529.333923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.9112 0.0001 3.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8805 -46.5105 -50.4607 0.0000 -0.0002 0.0003

Report data Creative Commons License
This HTML file Creative Commons License