GENERAL INFO

Title: 000074441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 F 6 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: -824.476912157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4611 3.4548 0.0043 3.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8861 -58.0888 -55.6533 -5.1554 -0.0062 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -824.476901461 Eh
Zero-point correction 0.084584 Eh
Thermal correction to Energy 0.096130 Eh
Thermal correction to Enthalpy 0.097074 Eh
Thermal correction to Gibbs Free Energy 0.047021 Eh
Sum of electronic and zero-point Energies -824.392317 Eh
Sum of electronic and thermal Energies -824.380771 Eh
Sum of electronic and thermal Enthalpies -824.379827 Eh
Sum of electronic and thermal Free Energies -824.429880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3010 3.5182 0.0004 3.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4756 -57.2626 -55.6537 -4.4711 -0.0002 0.0014

Report data Creative Commons License
This HTML file Creative Commons License