GENERAL INFO

Title: 000077417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 3 N 1
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: -584.676335844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4775 2.4296 -0.0005 3.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1065 -54.0073 -59.0019 6.4680 0.0105 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -584.676342214 Eh
Zero-point correction 0.089924 Eh
Thermal correction to Energy 0.097226 Eh
Thermal correction to Enthalpy 0.098170 Eh
Thermal correction to Gibbs Free Energy 0.057613 Eh
Sum of electronic and zero-point Energies -584.586419 Eh
Sum of electronic and thermal Energies -584.579116 Eh
Sum of electronic and thermal Enthalpies -584.578172 Eh
Sum of electronic and thermal Free Energies -584.618729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5265 2.3786 -0.0007 3.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1061 -54.3166 -59.0019 6.8687 0.0017 0.0001

Report data Creative Commons License
This HTML file Creative Commons License