GENERAL INFO

Title: 000042136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 4 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: -2374.09914605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4313 2.2837 -0.0001 2.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5760 -115.3858 -126.6414 7.1797 -0.0006 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2374.09914545 Eh
Zero-point correction 0.122388 Eh
Thermal correction to Energy 0.136489 Eh
Thermal correction to Enthalpy 0.137433 Eh
Thermal correction to Gibbs Free Energy 0.079912 Eh
Sum of electronic and zero-point Energies -2373.976758 Eh
Sum of electronic and thermal Energies -2373.962656 Eh
Sum of electronic and thermal Enthalpies -2373.961712 Eh
Sum of electronic and thermal Free Energies -2374.019234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3142 -2.3029 0.0001 2.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2184 -114.1930 -126.6414 -6.0471 0.0006 -0.0006

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