GENERAL INFO

Title: 000223086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5F3N2O2
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: -828.244308451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7525 4.7853 0.0135 8.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7535 -81.0884 -81.5193 -1.1935 -0.0156 -0.0239

JOB |

Energies

Energy Value Units
SCF Done: -828.244388544 Eh
Zero-point correction 0.120104 Eh
Thermal correction to Energy 0.130975 Eh
Thermal correction to Enthalpy 0.131919 Eh
Thermal correction to Gibbs Free Energy 0.083648 Eh
Sum of electronic and zero-point Energies -828.124284 Eh
Sum of electronic and thermal Energies -828.113414 Eh
Sum of electronic and thermal Enthalpies -828.112470 Eh
Sum of electronic and thermal Free Energies -828.160741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0197 5.6798 0.0055 8.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4788 -79.8914 -81.5188 -3.5799 -0.0106 -0.0229

Report data Creative Commons License
This HTML file Creative Commons License