GENERAL INFO

Title: 000014841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9100
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -276.770913532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8697 -18.0486 -22.6684 1.9447 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -276.770910892 Eh
Zero-point correction 0.035365 Eh
Thermal correction to Energy 0.039484 Eh
Thermal correction to Enthalpy 0.040428 Eh
Thermal correction to Gibbs Free Energy 0.009037 Eh
Sum of electronic and zero-point Energies -276.735546 Eh
Sum of electronic and thermal Energies -276.731427 Eh
Sum of electronic and thermal Enthalpies -276.730483 Eh
Sum of electronic and thermal Free Energies -276.761874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9278 -17.9905 -22.6684 1.7911 -0.0001 -0.0001

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