GENERAL INFO

Title: 000006368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 F 2
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: -278.020190129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6089 -0.0003 1.3187 2.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7416 -26.1275 -21.0769 -0.0003 -0.6276 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -278.020189372 Eh
Zero-point correction 0.058726 Eh
Thermal correction to Energy 0.063195 Eh
Thermal correction to Enthalpy 0.064139 Eh
Thermal correction to Gibbs Free Energy 0.031823 Eh
Sum of electronic and zero-point Energies -277.961463 Eh
Sum of electronic and thermal Energies -277.956995 Eh
Sum of electronic and thermal Enthalpies -277.956051 Eh
Sum of electronic and thermal Free Energies -277.988367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5872 0.0000 1.3608 2.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8360 -26.1275 -21.0905 0.0000 0.6777 0.0000

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