GENERAL INFO

Title: 000036187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 4
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 C2 NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -2300.15069909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.8670 0.0000 2.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2914 -111.1569 -122.2429 0.0000 -2.8588 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2300.15070484 Eh
Zero-point correction 0.139675 Eh
Thermal correction to Energy 0.153955 Eh
Thermal correction to Enthalpy 0.154899 Eh
Thermal correction to Gibbs Free Energy 0.096807 Eh
Sum of electronic and zero-point Energies -2300.011030 Eh
Sum of electronic and thermal Energies -2299.996750 Eh
Sum of electronic and thermal Enthalpies -2299.995806 Eh
Sum of electronic and thermal Free Energies -2300.053898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.8670 2.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8482 -139.6877 -109.6664 1.1388 0.0000 0.0000

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