GENERAL INFO

Title: 000009706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5850
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: -430.224124582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4598 -0.0004 0.0000 3.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3495 -40.3339 -46.9921 -0.0007 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -430.224124588 Eh
Zero-point correction 0.082107 Eh
Thermal correction to Energy 0.088303 Eh
Thermal correction to Enthalpy 0.089247 Eh
Thermal correction to Gibbs Free Energy 0.051731 Eh
Sum of electronic and zero-point Energies -430.142018 Eh
Sum of electronic and thermal Energies -430.135821 Eh
Sum of electronic and thermal Enthalpies -430.134877 Eh
Sum of electronic and thermal Free Energies -430.172393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4598 0.0000 0.0000 3.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8284 -40.3339 -46.9921 0.0000 -0.0002 0.0000

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