GENERAL INFO

Title: 000070228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 F 6 O 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: -824.848150888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0494 -54.8124 -54.4447 0.5560 0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -824.848138887 Eh
Zero-point correction 0.031800 Eh
Thermal correction to Energy 0.040496 Eh
Thermal correction to Enthalpy 0.041440 Eh
Thermal correction to Gibbs Free Energy -0.003179 Eh
Sum of electronic and zero-point Energies -824.816339 Eh
Sum of electronic and thermal Energies -824.807643 Eh
Sum of electronic and thermal Enthalpies -824.806698 Eh
Sum of electronic and thermal Free Energies -824.851318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0670 -54.7947 -54.4447 0.5677 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License