GENERAL INFO

Title: 000144256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 4 O 1
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: -782.202630636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5517 -0.0813 0.6069 3.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9033 -68.8160 -71.7675 -0.5204 2.3083 0.4288

JOB |

Energies

Energy Value Units
SCF Done: -782.202582780 Eh
Zero-point correction 0.125129 Eh
Thermal correction to Energy 0.137036 Eh
Thermal correction to Enthalpy 0.137980 Eh
Thermal correction to Gibbs Free Energy 0.085900 Eh
Sum of electronic and zero-point Energies -782.077454 Eh
Sum of electronic and thermal Energies -782.065547 Eh
Sum of electronic and thermal Enthalpies -782.064603 Eh
Sum of electronic and thermal Free Energies -782.116683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5677 -0.0366 0.5092 3.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1780 -68.7619 -71.9256 0.2988 3.0647 -0.1168

Report data Creative Commons License
This HTML file Creative Commons License