GENERAL INFO

Title: 000267657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8F3NO
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: -890.579078197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1032 1.5352 0.0005 5.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3635 -89.2711 -101.8227 3.3092 -0.0004 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -890.579076265 Eh
Zero-point correction 0.174549 Eh
Thermal correction to Energy 0.188482 Eh
Thermal correction to Enthalpy 0.189426 Eh
Thermal correction to Gibbs Free Energy 0.131804 Eh
Sum of electronic and zero-point Energies -890.404527 Eh
Sum of electronic and thermal Energies -890.390595 Eh
Sum of electronic and thermal Enthalpies -890.389650 Eh
Sum of electronic and thermal Free Energies -890.447272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0473 -1.7096 -0.0004 5.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0153 -89.6582 -101.8225 3.5419 0.0022 0.0026

Report data Creative Commons License
This HTML file Creative Commons License