GENERAL INFO

Title: 000145708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79150
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: -561.815989690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9188 -0.4298 -0.0001 1.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3363 -62.3122 -77.9952 -1.8811 -0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -561.815990673 Eh
Zero-point correction 0.171239 Eh
Thermal correction to Energy 0.180663 Eh
Thermal correction to Enthalpy 0.181607 Eh
Thermal correction to Gibbs Free Energy 0.136453 Eh
Sum of electronic and zero-point Energies -561.644752 Eh
Sum of electronic and thermal Energies -561.635328 Eh
Sum of electronic and thermal Enthalpies -561.634384 Eh
Sum of electronic and thermal Free Energies -561.679538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9177 0.4345 0.0001 1.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1116 -62.3398 -77.9953 1.7917 0.0000 0.0003

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