GENERAL INFO

Title: 000294185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6Cl2F6O2
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: -2090.98041645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6750 -0.8654 0.5901 6.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1903 -135.9800 -138.9854 -4.1625 -0.7977 2.1669

JOB |

Energies

Energy Value Units
SCF Done: -2090.98034164 Eh
Zero-point correction 0.153946 Eh
Thermal correction to Energy 0.174006 Eh
Thermal correction to Enthalpy 0.174950 Eh
Thermal correction to Gibbs Free Energy 0.101368 Eh
Sum of electronic and zero-point Energies -2090.826396 Eh
Sum of electronic and thermal Energies -2090.806336 Eh
Sum of electronic and thermal Enthalpies -2090.805391 Eh
Sum of electronic and thermal Free Energies -2090.878974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6499 1.1922 0.0277 6.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7482 -137.7962 -137.6208 -4.0248 1.6151 -2.4621

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