GENERAL INFO

Title: 000011084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 F 4
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: -628.526027577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.3068 -0.0002 3.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3429 -51.1432 -53.9253 0.0004 0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -628.526027576 Eh
Zero-point correction 0.065476 Eh
Thermal correction to Energy 0.073567 Eh
Thermal correction to Enthalpy 0.074512 Eh
Thermal correction to Gibbs Free Energy 0.032393 Eh
Sum of electronic and zero-point Energies -628.460552 Eh
Sum of electronic and thermal Energies -628.452460 Eh
Sum of electronic and thermal Enthalpies -628.451516 Eh
Sum of electronic and thermal Free Energies -628.493635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.3068 0.0002 3.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3429 -50.7982 -53.9253 0.0002 0.0001 0.0004

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