GENERAL INFO

Title: 000013054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 F 8
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: -1027.55665262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.2911 -0.0007 4.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8790 -68.4393 -82.6694 -0.0002 0.2244 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1027.55665196 Eh
Zero-point correction 0.076229 Eh
Thermal correction to Energy 0.088577 Eh
Thermal correction to Enthalpy 0.089521 Eh
Thermal correction to Gibbs Free Energy 0.038039 Eh
Sum of electronic and zero-point Energies -1027.480423 Eh
Sum of electronic and thermal Energies -1027.468075 Eh
Sum of electronic and thermal Enthalpies -1027.467131 Eh
Sum of electronic and thermal Free Energies -1027.518613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.2911 -0.0002 4.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8810 -68.0987 -82.6675 0.0001 -0.2146 -0.0009

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