GENERAL INFO

Title: 000063081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 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: -3218.89487315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4945 0.0001 -1.4628 1.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9554 -150.9902 -139.7632 -0.0008 0.6026 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -3218.89487082 Eh
Zero-point correction 0.119758 Eh
Thermal correction to Energy 0.136900 Eh
Thermal correction to Enthalpy 0.137844 Eh
Thermal correction to Gibbs Free Energy 0.071469 Eh
Sum of electronic and zero-point Energies -3218.775113 Eh
Sum of electronic and thermal Energies -3218.757971 Eh
Sum of electronic and thermal Enthalpies -3218.757027 Eh
Sum of electronic and thermal Free Energies -3218.823402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5060 0.0014 -1.4588 1.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0631 -150.9902 -139.4536 0.0012 -0.6744 -0.0086

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