GENERAL INFO

Title: 000249138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9FN4
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: -628.304876880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7345 1.4126 0.0473 5.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6273 -62.7027 -80.9643 12.2393 0.5940 -0.7618

JOB |

Energies

Energy Value Units
SCF Done: -628.304873600 Eh
Zero-point correction 0.165884 Eh
Thermal correction to Energy 0.178210 Eh
Thermal correction to Enthalpy 0.179154 Eh
Thermal correction to Gibbs Free Energy 0.126640 Eh
Sum of electronic and zero-point Energies -628.138989 Eh
Sum of electronic and thermal Energies -628.126663 Eh
Sum of electronic and thermal Enthalpies -628.125719 Eh
Sum of electronic and thermal Free Energies -628.178233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7484 1.3538 0.0738 5.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6315 -63.0626 -80.9746 11.7246 0.7665 -0.5600

Report data Creative Commons License
This HTML file Creative Commons License