GENERAL INFO

Title: 000298180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H4F6
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: -1057.57954939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.3613 -0.0001 2.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0122 -105.5230 -102.1090 -0.0008 -14.6622 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1057.57955173 Eh
Zero-point correction 0.127915 Eh
Thermal correction to Energy 0.141926 Eh
Thermal correction to Enthalpy 0.142870 Eh
Thermal correction to Gibbs Free Energy 0.086840 Eh
Sum of electronic and zero-point Energies -1057.451637 Eh
Sum of electronic and thermal Energies -1057.437626 Eh
Sum of electronic and thermal Enthalpies -1057.436681 Eh
Sum of electronic and thermal Free Energies -1057.492712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.3613 0.0000 2.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3612 -105.3960 -101.7599 0.0001 -14.8955 0.0000

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