GENERAL INFO

Title: 000134704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 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: -3369.16148049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6793 -0.0039 -0.8815 3.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8078 -159.3212 -157.6844 0.0259 5.8065 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -3369.16142646 Eh
Zero-point correction 0.126959 Eh
Thermal correction to Energy 0.146393 Eh
Thermal correction to Enthalpy 0.147338 Eh
Thermal correction to Gibbs Free Energy 0.074589 Eh
Sum of electronic and zero-point Energies -3369.034468 Eh
Sum of electronic and thermal Energies -3369.015033 Eh
Sum of electronic and thermal Enthalpies -3369.014089 Eh
Sum of electronic and thermal Free Energies -3369.086838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7465 -0.0001 0.5250 3.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3053 -159.3232 -156.3572 -0.0057 5.0430 -0.0018

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