GENERAL INFO

Title: 000036304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23868
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2300.14284124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3108 -2.4671 -0.0004 2.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5568 -118.1010 -112.9634 3.3826 0.0018 -0.0077

JOB |

Energies

Energy Value Units
SCF Done: -2300.14283830 Eh
Zero-point correction 0.139186 Eh
Thermal correction to Energy 0.152760 Eh
Thermal correction to Enthalpy 0.153704 Eh
Thermal correction to Gibbs Free Energy 0.096856 Eh
Sum of electronic and zero-point Energies -2300.003653 Eh
Sum of electronic and thermal Energies -2299.990078 Eh
Sum of electronic and thermal Enthalpies -2299.989134 Eh
Sum of electronic and thermal Free Energies -2300.045982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3606 -2.4602 0.0004 2.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5084 -116.8072 -112.9635 -2.3346 0.0019 0.0076

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