GENERAL INFO

Title: 000136220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Cl 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: -1471.13380486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8826 0.0149 -0.0002 2.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6498 -68.8394 -70.8087 0.0059 0.0002 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1471.13380497 Eh
Zero-point correction 0.033930 Eh
Thermal correction to Energy 0.043434 Eh
Thermal correction to Enthalpy 0.044378 Eh
Thermal correction to Gibbs Free Energy -0.002228 Eh
Sum of electronic and zero-point Energies -1471.099875 Eh
Sum of electronic and thermal Energies -1471.090371 Eh
Sum of electronic and thermal Enthalpies -1471.089427 Eh
Sum of electronic and thermal Free Energies -1471.136033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8826 0.0009 -0.0002 2.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6510 -68.8394 -70.8087 0.0001 -0.0002 0.0012

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