GENERAL INFO

Title: 000067716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 F 4 O 1
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: -550.267401700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0906 0.3112 0.0069 0.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2653 -40.2617 -36.2674 -0.6319 -0.0131 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -550.267398885 Eh
Zero-point correction 0.023079 Eh
Thermal correction to Energy 0.028665 Eh
Thermal correction to Enthalpy 0.029609 Eh
Thermal correction to Gibbs Free Energy -0.006765 Eh
Sum of electronic and zero-point Energies -550.244320 Eh
Sum of electronic and thermal Energies -550.238734 Eh
Sum of electronic and thermal Enthalpies -550.237790 Eh
Sum of electronic and thermal Free Energies -550.274164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0822 0.3135 -0.0070 0.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2381 -40.3128 -36.2674 0.6467 -0.0094 0.0005

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