GENERAL INFO

Title: 000069548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 4 O 2
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: -856.143516748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6824 -1.1269 -0.8740 2.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4831 -91.2726 -76.8753 5.5612 3.9746 -1.3254

JOB |

Energies

Energy Value Units
SCF Done: -856.143520518 Eh
Zero-point correction 0.105787 Eh
Thermal correction to Energy 0.118018 Eh
Thermal correction to Enthalpy 0.118963 Eh
Thermal correction to Gibbs Free Energy 0.066855 Eh
Sum of electronic and zero-point Energies -856.037733 Eh
Sum of electronic and thermal Energies -856.025502 Eh
Sum of electronic and thermal Enthalpies -856.024558 Eh
Sum of electronic and thermal Free Energies -856.076666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6655 -1.1335 0.8974 2.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3453 -91.4042 -76.9434 -5.2227 3.9854 1.6209

Report data Creative Commons License
This HTML file Creative Commons License