GENERAL INFO

Title: 000063102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44009
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: -2300.14464763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1853 1.6074 1.1229 2.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0572 -118.3194 -117.2817 5.7222 -8.7133 -2.9900

JOB |

Energies

Energy Value Units
SCF Done: -2300.14461357 Eh
Zero-point correction 0.139559 Eh
Thermal correction to Energy 0.153860 Eh
Thermal correction to Enthalpy 0.154804 Eh
Thermal correction to Gibbs Free Energy 0.096141 Eh
Sum of electronic and zero-point Energies -2300.005054 Eh
Sum of electronic and thermal Energies -2299.990753 Eh
Sum of electronic and thermal Enthalpies -2299.989809 Eh
Sum of electronic and thermal Free Energies -2300.048473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2222 -0.5491 1.8587 2.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6468 -112.9146 -120.0082 7.6270 4.3098 2.1740

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