GENERAL INFO

Title: 000010892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 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: -430.230944503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3886 -35.7525 -46.9609 -0.0004 -0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -430.230944498 Eh
Zero-point correction 0.081973 Eh
Thermal correction to Energy 0.088148 Eh
Thermal correction to Enthalpy 0.089092 Eh
Thermal correction to Gibbs Free Energy 0.051587 Eh
Sum of electronic and zero-point Energies -430.148972 Eh
Sum of electronic and thermal Energies -430.142797 Eh
Sum of electronic and thermal Enthalpies -430.141852 Eh
Sum of electronic and thermal Free Energies -430.179357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3886 -35.7525 -46.9609 0.0001 0.0002 0.0002

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