GENERAL INFO

Title: 000245486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9F
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: -599.873438557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2539 1.1196 0.0001 1.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8456 -71.9877 -85.0496 6.5570 0.0000 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -599.873428716 Eh
Zero-point correction 0.176609 Eh
Thermal correction to Energy 0.186649 Eh
Thermal correction to Enthalpy 0.187593 Eh
Thermal correction to Gibbs Free Energy 0.141061 Eh
Sum of electronic and zero-point Energies -599.696820 Eh
Sum of electronic and thermal Energies -599.686779 Eh
Sum of electronic and thermal Enthalpies -599.685835 Eh
Sum of electronic and thermal Free Energies -599.732368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2703 1.1011 -0.0001 1.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9231 -71.7187 -85.0495 -6.4326 0.0000 -0.0006

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