GENERAL INFO

Title: 000015783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 F 4 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: -812.755795732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0017 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3002 -82.7132 -72.5884 -0.0021 -0.0022 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -812.755795735 Eh
Zero-point correction 0.061828 Eh
Thermal correction to Energy 0.073689 Eh
Thermal correction to Enthalpy 0.074633 Eh
Thermal correction to Gibbs Free Energy 0.023541 Eh
Sum of electronic and zero-point Energies -812.693968 Eh
Sum of electronic and thermal Energies -812.682107 Eh
Sum of electronic and thermal Enthalpies -812.681162 Eh
Sum of electronic and thermal Free Energies -812.732255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0017 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3002 -82.7133 -72.5884 0.0004 -0.0022 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License