GENERAL INFO

Title: 000008301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 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: -475.070181074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0286 -33.7588 -29.6569 -0.0001 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -475.070181074 Eh
Zero-point correction 0.019406 Eh
Thermal correction to Energy 0.025005 Eh
Thermal correction to Enthalpy 0.025949 Eh
Thermal correction to Gibbs Free Energy -0.010144 Eh
Sum of electronic and zero-point Energies -475.050775 Eh
Sum of electronic and thermal Energies -475.045176 Eh
Sum of electronic and thermal Enthalpies -475.044232 Eh
Sum of electronic and thermal Free Energies -475.080325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0286 -33.7588 -29.6569 0.0001 0.0000 0.0000

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