GENERAL INFO

Title: 000136215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -553.622955553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -4.2607 0.0095 4.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2484 -41.5574 -46.7269 0.0015 -0.7388 -0.0093

JOB |

Energies

Energy Value Units
SCF Done: -553.622954087 Eh
Zero-point correction 0.076303 Eh
Thermal correction to Energy 0.083607 Eh
Thermal correction to Enthalpy 0.084551 Eh
Thermal correction to Gibbs Free Energy 0.044303 Eh
Sum of electronic and zero-point Energies -553.546651 Eh
Sum of electronic and thermal Energies -553.539347 Eh
Sum of electronic and thermal Enthalpies -553.538403 Eh
Sum of electronic and thermal Free Energies -553.578651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.2607 -0.0010 4.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0797 -41.3373 -46.8957 0.0000 0.7779 -0.0001

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