GENERAL INFO

Title: 000009461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 F 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: -561.797331963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3010 0.0001 -0.0001 2.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1204 -71.5335 -71.4724 0.0005 -0.0002 0.3755

JOB |

Energies

Energy Value Units
SCF Done: -561.797298046 Eh
Zero-point correction 0.169436 Eh
Thermal correction to Energy 0.178751 Eh
Thermal correction to Enthalpy 0.179696 Eh
Thermal correction to Gibbs Free Energy 0.134138 Eh
Sum of electronic and zero-point Energies -561.627862 Eh
Sum of electronic and thermal Energies -561.618547 Eh
Sum of electronic and thermal Enthalpies -561.617602 Eh
Sum of electronic and thermal Free Energies -561.663160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3008 0.0000 0.0000 2.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8061 -71.1341 -71.8739 -0.0003 0.0000 0.0713

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