GENERAL INFO

Title: 000184212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 4 O 3
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: -2372.13702020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5536 0.6438 -0.6183 1.7918

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4962 -109.5020 -113.8256 0.8717 -3.3912 -5.2788

JOB |

Energies

Energy Value Units
SCF Done: -2372.13706568 Eh
Zero-point correction 0.104303 Eh
Thermal correction to Energy 0.119821 Eh
Thermal correction to Enthalpy 0.120765 Eh
Thermal correction to Gibbs Free Energy 0.060067 Eh
Sum of electronic and zero-point Energies -2372.032763 Eh
Sum of electronic and thermal Energies -2372.017245 Eh
Sum of electronic and thermal Enthalpies -2372.016301 Eh
Sum of electronic and thermal Free Energies -2372.076999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4212 0.9458 -0.5427 1.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9668 -108.4626 -115.0331 0.6901 -3.7042 -4.1273

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