GENERAL INFO

Title: 000016794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 3 N 1 O 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: -735.945296058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6647 -0.4023 0.1222 5.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4520 -73.1052 -75.0763 3.5852 0.0775 0.1426

JOB |

Energies

Energy Value Units
SCF Done: -735.945322934 Eh
Zero-point correction 0.104555 Eh
Thermal correction to Energy 0.114940 Eh
Thermal correction to Enthalpy 0.115884 Eh
Thermal correction to Gibbs Free Energy 0.067380 Eh
Sum of electronic and zero-point Energies -735.840768 Eh
Sum of electronic and thermal Energies -735.830383 Eh
Sum of electronic and thermal Enthalpies -735.829439 Eh
Sum of electronic and thermal Free Energies -735.877942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9824 -2.7275 -0.0065 5.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6763 -69.5304 -75.0981 -3.6664 -0.0334 -0.0315

Report data Creative Commons License
This HTML file Creative Commons License