GENERAL INFO

Title: 000285144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H3F3N4
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: -633.909910616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9814 -2.1330 0.1903 5.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3219 -62.7406 -55.7073 -6.4839 0.6327 1.3738

JOB |

Energies

Energy Value Units
SCF Done: -633.909899635 Eh
Zero-point correction 0.075007 Eh
Thermal correction to Energy 0.083160 Eh
Thermal correction to Enthalpy 0.084105 Eh
Thermal correction to Gibbs Free Energy 0.041271 Eh
Sum of electronic and zero-point Energies -633.834893 Eh
Sum of electronic and thermal Energies -633.826739 Eh
Sum of electronic and thermal Enthalpies -633.825795 Eh
Sum of electronic and thermal Free Energies -633.868629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0303 -2.0237 -0.0071 5.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3825 -63.4304 -55.4699 6.0631 -0.0547 -0.0219

Report data Creative Commons License
This HTML file Creative Commons License