GENERAL INFO

Title: 000293551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6Cl2F6O
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: -1825.56277569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8714 -2.9834 1.1860 5.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7161 -100.8922 -99.8978 7.3661 -0.8428 -2.7587

JOB |

Energies

Energy Value Units
SCF Done: -1825.56271336 Eh
Zero-point correction 0.121163 Eh
Thermal correction to Energy 0.137193 Eh
Thermal correction to Enthalpy 0.138137 Eh
Thermal correction to Gibbs Free Energy 0.077713 Eh
Sum of electronic and zero-point Energies -1825.441550 Eh
Sum of electronic and thermal Energies -1825.425520 Eh
Sum of electronic and thermal Enthalpies -1825.424576 Eh
Sum of electronic and thermal Free Energies -1825.485000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6937 -2.9904 -1.6452 5.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0286 -100.5207 -98.9887 -6.3670 -1.3648 2.7615

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