GENERAL INFO

Title: 000122710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 6 N 2 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: -1165.01796087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6327 -0.6624 -0.2898 3.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4542 -101.9355 -103.0602 -8.0800 -9.2224 2.1992

JOB |

Energies

Energy Value Units
SCF Done: -1165.01793968 Eh
Zero-point correction 0.121599 Eh
Thermal correction to Energy 0.137880 Eh
Thermal correction to Enthalpy 0.138824 Eh
Thermal correction to Gibbs Free Energy 0.074009 Eh
Sum of electronic and zero-point Energies -1164.896341 Eh
Sum of electronic and thermal Energies -1164.880059 Eh
Sum of electronic and thermal Enthalpies -1164.879115 Eh
Sum of electronic and thermal Free Energies -1164.943930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6606 -0.0096 0.5666 3.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0351 -104.5555 -100.9887 0.0528 -12.2649 0.0305

Report data Creative Commons License
This HTML file Creative Commons License