GENERAL INFO

Title: 000184111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Cl 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: -3367.95537920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0977 -152.7272 -154.9743 -3.9636 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -3367.95537625 Eh
Zero-point correction 0.105836 Eh
Thermal correction to Energy 0.123877 Eh
Thermal correction to Enthalpy 0.124821 Eh
Thermal correction to Gibbs Free Energy 0.057478 Eh
Sum of electronic and zero-point Energies -3367.849540 Eh
Sum of electronic and thermal Energies -3367.831499 Eh
Sum of electronic and thermal Enthalpies -3367.830555 Eh
Sum of electronic and thermal Free Energies -3367.897898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3178 -152.5081 -154.9741 3.5336 -0.0002 0.0002

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