GENERAL INFO

Title: 000086396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 6 O 1
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: -3294.02099724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1842 0.5317 0.3968 1.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7764 -153.3919 -150.0201 -3.5097 2.3719 -1.1168

JOB |

Energies

Energy Value Units
SCF Done: -3294.02100409 Eh
Zero-point correction 0.123408 Eh
Thermal correction to Energy 0.141554 Eh
Thermal correction to Enthalpy 0.142498 Eh
Thermal correction to Gibbs Free Energy 0.073121 Eh
Sum of electronic and zero-point Energies -3293.897596 Eh
Sum of electronic and thermal Energies -3293.879450 Eh
Sum of electronic and thermal Enthalpies -3293.878506 Eh
Sum of electronic and thermal Free Energies -3293.947883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1759 0.6662 -0.1262 1.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4917 -153.3688 -149.8816 2.2267 3.7785 -0.7090

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