GENERAL INFO

Title: 000006369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -276.782911934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 -1.9680 0.0000 1.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6959 -20.4406 -22.7564 -0.0069 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -276.782911904 Eh
Zero-point correction 0.035324 Eh
Thermal correction to Energy 0.039206 Eh
Thermal correction to Enthalpy 0.040150 Eh
Thermal correction to Gibbs Free Energy 0.009075 Eh
Sum of electronic and zero-point Energies -276.747588 Eh
Sum of electronic and thermal Energies -276.743706 Eh
Sum of electronic and thermal Enthalpies -276.742762 Eh
Sum of electronic and thermal Free Energies -276.773837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 1.9680 0.0000 1.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6959 -20.2943 -22.7564 -0.0012 0.0000 0.0000

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