GENERAL INFO

Title: 000006426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 4 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2115.49764965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5710 -0.6788 -0.0225 0.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6545 -71.2395 -72.3339 -1.5927 -0.0553 0.0464

JOB |

Energies

Energy Value Units
SCF Done: -2115.49765326 Eh
Zero-point correction 0.019723 Eh
Thermal correction to Energy 0.028544 Eh
Thermal correction to Enthalpy 0.029488 Eh
Thermal correction to Gibbs Free Energy -0.015474 Eh
Sum of electronic and zero-point Energies -2115.477930 Eh
Sum of electronic and thermal Energies -2115.469109 Eh
Sum of electronic and thermal Enthalpies -2115.468165 Eh
Sum of electronic and thermal Free Energies -2115.513127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2918 -0.8380 -0.0009 0.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4855 -72.8392 -72.3358 -1.8243 -0.0006 0.0004

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