GENERAL INFO

Title: 000136491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -275.471725546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.5059 -20.3522 -20.3522 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -275.471725546 Eh
Zero-point correction 0.012312 Eh
Thermal correction to Energy 0.016800 Eh
Thermal correction to Enthalpy 0.017744 Eh
Thermal correction to Gibbs Free Energy -0.012101 Eh
Sum of electronic and zero-point Energies -275.459413 Eh
Sum of electronic and thermal Energies -275.454926 Eh
Sum of electronic and thermal Enthalpies -275.453981 Eh
Sum of electronic and thermal Free Energies -275.483827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3522 -20.3522 -22.5059 0.0000 0.0000 0.0000

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