GENERAL INFO

Title: 000223106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4F6
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: -905.402905139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.8851 0.0005 3.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9658 -70.0416 -81.6698 0.0000 0.0004 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -905.402905124 Eh
Zero-point correction 0.105052 Eh
Thermal correction to Energy 0.115420 Eh
Thermal correction to Enthalpy 0.116364 Eh
Thermal correction to Gibbs Free Energy 0.068597 Eh
Sum of electronic and zero-point Energies -905.297853 Eh
Sum of electronic and thermal Energies -905.287485 Eh
Sum of electronic and thermal Enthalpies -905.286541 Eh
Sum of electronic and thermal Free Energies -905.334308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.8850 -0.0002 3.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9658 -69.4160 -81.6698 0.0000 -0.0068 0.0003

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