GENERAL INFO

Title: 000069621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 Cl 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: -1859.01496496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.7827 -0.0004 0.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9607 -104.6429 -98.3343 -0.0016 0.2882 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1859.01497430 Eh
Zero-point correction 0.051031 Eh
Thermal correction to Energy 0.066302 Eh
Thermal correction to Enthalpy 0.067246 Eh
Thermal correction to Gibbs Free Energy 0.005954 Eh
Sum of electronic and zero-point Energies -1858.963943 Eh
Sum of electronic and thermal Energies -1858.948673 Eh
Sum of electronic and thermal Enthalpies -1858.947728 Eh
Sum of electronic and thermal Free Energies -1859.009020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.7827 -0.0001 0.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1228 -104.7397 -98.1758 -0.0006 0.8687 0.0011

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