GENERAL INFO

Title: 000009818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8064
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: -905.391909766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9725 0.0005 0.0003 5.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0763 -78.5364 -81.5976 -0.0005 0.0002 0.0112

JOB |

Energies

Energy Value Units
SCF Done: -905.391909708 Eh
Zero-point correction 0.105160 Eh
Thermal correction to Energy 0.116211 Eh
Thermal correction to Enthalpy 0.117155 Eh
Thermal correction to Gibbs Free Energy 0.067960 Eh
Sum of electronic and zero-point Energies -905.286750 Eh
Sum of electronic and thermal Energies -905.275699 Eh
Sum of electronic and thermal Enthalpies -905.274754 Eh
Sum of electronic and thermal Free Energies -905.323949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 5.9725 0.0001 5.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5365 -68.6357 -81.5976 0.0001 0.0170 -0.0006

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