GENERAL INFO

Title: 000069571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 2 O 2
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: -657.837895562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6865 -1.4085 1.9844 4.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7335 -62.4530 -71.8040 4.3482 -0.9281 0.1717

JOB |

Energies

Energy Value Units
SCF Done: -657.837902005 Eh
Zero-point correction 0.123014 Eh
Thermal correction to Energy 0.132859 Eh
Thermal correction to Enthalpy 0.133803 Eh
Thermal correction to Gibbs Free Energy 0.086220 Eh
Sum of electronic and zero-point Energies -657.714888 Eh
Sum of electronic and thermal Energies -657.705043 Eh
Sum of electronic and thermal Enthalpies -657.704099 Eh
Sum of electronic and thermal Free Energies -657.751682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7051 -1.3691 -1.9775 4.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9564 -62.3563 -71.7344 -4.2559 -1.0111 0.0739

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