GENERAL INFO

Title: 000238297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9F3O2
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: -759.358723027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3387 -1.1869 0.5029 4.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4057 -80.3645 -76.3849 1.8544 7.2121 -5.8011

JOB |

Energies

Energy Value Units
SCF Done: -759.358696940 Eh
Zero-point correction 0.155387 Eh
Thermal correction to Energy 0.169830 Eh
Thermal correction to Enthalpy 0.170774 Eh
Thermal correction to Gibbs Free Energy 0.110837 Eh
Sum of electronic and zero-point Energies -759.203310 Eh
Sum of electronic and thermal Energies -759.188867 Eh
Sum of electronic and thermal Enthalpies -759.187922 Eh
Sum of electronic and thermal Free Energies -759.247860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2765 0.9407 -1.1437 4.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8687 -83.8012 -72.2882 -6.3491 -4.5058 1.3546

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