GENERAL INFO

Title: 000081533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 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: -2298.88760721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6227 -107.9582 -121.5452 -0.0004 -0.0012 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -2298.88760721 Eh
Zero-point correction 0.116724 Eh
Thermal correction to Energy 0.130275 Eh
Thermal correction to Enthalpy 0.131219 Eh
Thermal correction to Gibbs Free Energy 0.074765 Eh
Sum of electronic and zero-point Energies -2298.770883 Eh
Sum of electronic and thermal Energies -2298.757332 Eh
Sum of electronic and thermal Enthalpies -2298.756388 Eh
Sum of electronic and thermal Free Energies -2298.812842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6227 -107.9582 -121.5452 0.0004 0.0012 -0.0015

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