GENERAL INFO

Title: 000076339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -618.590367484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6363 0.4878 0.0003 1.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3171 -56.4105 -61.9011 15.1575 0.0010 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -618.590375547 Eh
Zero-point correction 0.095526 Eh
Thermal correction to Energy 0.104668 Eh
Thermal correction to Enthalpy 0.105613 Eh
Thermal correction to Gibbs Free Energy 0.060295 Eh
Sum of electronic and zero-point Energies -618.494850 Eh
Sum of electronic and thermal Energies -618.485707 Eh
Sum of electronic and thermal Enthalpies -618.484763 Eh
Sum of electronic and thermal Free Energies -618.530081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6258 -0.5218 0.0003 1.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5767 -57.0800 -61.9013 15.3643 -0.0007 -0.0009

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