GENERAL INFO

Title: 000039929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25935
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: -2374.10165047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3802 0.0000 0.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6767 -117.4024 -126.6334 0.0000 0.0003 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -2374.10165046 Eh
Zero-point correction 0.122266 Eh
Thermal correction to Energy 0.136347 Eh
Thermal correction to Enthalpy 0.137291 Eh
Thermal correction to Gibbs Free Energy 0.079720 Eh
Sum of electronic and zero-point Energies -2373.979385 Eh
Sum of electronic and thermal Energies -2373.965304 Eh
Sum of electronic and thermal Enthalpies -2373.964360 Eh
Sum of electronic and thermal Free Energies -2374.021931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3802 0.0000 0.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6766 -117.2833 -126.6334 0.0000 0.0003 -0.0007

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