GENERAL INFO

Title: 000067945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 6
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: -905.403173152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2244 -0.0001 0.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0282 -69.5115 -81.6929 -0.0010 0.0213 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -905.403173150 Eh
Zero-point correction 0.104959 Eh
Thermal correction to Energy 0.115357 Eh
Thermal correction to Enthalpy 0.116301 Eh
Thermal correction to Gibbs Free Energy 0.068231 Eh
Sum of electronic and zero-point Energies -905.298214 Eh
Sum of electronic and thermal Energies -905.287816 Eh
Sum of electronic and thermal Enthalpies -905.286872 Eh
Sum of electronic and thermal Free Energies -905.334942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2244 -0.0001 0.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0282 -69.5081 -81.6929 0.0000 0.0055 0.0000

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