GENERAL INFO

Title: 000075927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 2 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: -505.366301827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9272 0.5769 0.0001 2.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1148 -42.6530 -52.2870 6.8931 0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -505.366291790 Eh
Zero-point correction 0.085521 Eh
Thermal correction to Energy 0.092989 Eh
Thermal correction to Enthalpy 0.093933 Eh
Thermal correction to Gibbs Free Energy 0.053634 Eh
Sum of electronic and zero-point Energies -505.280771 Eh
Sum of electronic and thermal Energies -505.273303 Eh
Sum of electronic and thermal Enthalpies -505.272359 Eh
Sum of electronic and thermal Free Energies -505.312658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9396 0.5102 0.0001 2.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5972 -43.0107 -52.2869 7.1019 0.0004 0.0003

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