GENERAL INFO

Title: 000145712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 F 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: -635.766018332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8333 -0.5754 0.0002 1.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2635 -62.6975 -81.2278 3.4617 0.0028 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -635.766016932 Eh
Zero-point correction 0.152306 Eh
Thermal correction to Energy 0.162251 Eh
Thermal correction to Enthalpy 0.163196 Eh
Thermal correction to Gibbs Free Energy 0.116897 Eh
Sum of electronic and zero-point Energies -635.613711 Eh
Sum of electronic and thermal Energies -635.603766 Eh
Sum of electronic and thermal Enthalpies -635.602821 Eh
Sum of electronic and thermal Free Energies -635.649120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8061 -0.6560 -0.0002 1.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5900 -62.4723 -81.2279 -1.8848 0.0029 -0.0007

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