GENERAL INFO

Title: 000015902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 6
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: -2873.94915302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9593 -0.1562 0.0000 0.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7311 -90.7163 -92.5775 0.7743 0.0074 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -2873.94914347 Eh
Zero-point correction 0.022180 Eh
Thermal correction to Energy 0.032788 Eh
Thermal correction to Enthalpy 0.033732 Eh
Thermal correction to Gibbs Free Energy -0.016638 Eh
Sum of electronic and zero-point Energies -2873.926963 Eh
Sum of electronic and thermal Energies -2873.916356 Eh
Sum of electronic and thermal Enthalpies -2873.915412 Eh
Sum of electronic and thermal Free Energies -2873.965781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9609 0.1459 -0.0006 0.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6619 -90.6938 -92.5776 0.7260 -0.0037 0.0012

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