GENERAL INFO

Title: 000013236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 F 5 N 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: -838.208598063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3330 0.3896 0.1607 3.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0000 -79.8726 -68.1802 0.9406 0.1012 0.0286

JOB |

Energies

Energy Value Units
SCF Done: -838.208624326 Eh
Zero-point correction 0.090100 Eh
Thermal correction to Energy 0.102325 Eh
Thermal correction to Enthalpy 0.103269 Eh
Thermal correction to Gibbs Free Energy 0.050796 Eh
Sum of electronic and zero-point Energies -838.118525 Eh
Sum of electronic and thermal Energies -838.106300 Eh
Sum of electronic and thermal Enthalpies -838.105355 Eh
Sum of electronic and thermal Free Energies -838.157829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3566 0.1553 0.0190 3.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6336 -79.7233 -68.1834 1.4652 -0.0505 -0.0377

Report data Creative Commons License
This HTML file Creative Commons License