GENERAL INFO

Title: 000012815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 Cl 2 F 6
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: -1708.72928585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 2.8940 -0.0300 2.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9778 -82.3919 -87.9125 -0.0061 -0.0001 0.1899

JOB |

Energies

Energy Value Units
SCF Done: -1708.72928255 Eh
Zero-point correction 0.045902 Eh
Thermal correction to Energy 0.057999 Eh
Thermal correction to Enthalpy 0.058943 Eh
Thermal correction to Gibbs Free Energy 0.006279 Eh
Sum of electronic and zero-point Energies -1708.683380 Eh
Sum of electronic and thermal Energies -1708.671283 Eh
Sum of electronic and thermal Enthalpies -1708.670339 Eh
Sum of electronic and thermal Free Energies -1708.723004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8894 0.0000 -0.1615 2.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2998 -88.9777 -87.9199 0.0001 0.0074 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License