GENERAL INFO

Title: 000059106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 6 F 6 O 3
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: -3929.87415705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0136 0.0309 3.0579 3.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7954 -182.8727 -178.5670 -4.9757 0.0013 0.0648

JOB |

Energies

Energy Value Units
SCF Done: -3929.87413617 Eh
Zero-point correction 0.149806 Eh
Thermal correction to Energy 0.176103 Eh
Thermal correction to Enthalpy 0.177047 Eh
Thermal correction to Gibbs Free Energy 0.089461 Eh
Sum of electronic and zero-point Energies -3929.724330 Eh
Sum of electronic and thermal Energies -3929.698033 Eh
Sum of electronic and thermal Enthalpies -3929.697089 Eh
Sum of electronic and thermal Free Energies -3929.784675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0182 -0.0136 3.0579 3.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3718 -183.2948 -179.7037 -6.0651 -0.0326 0.0115

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