GENERAL INFO

Title: 000095159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 4 O 2
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: -2297.01068210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8054 -0.7135 1.4531 2.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8089 -104.6122 -113.6732 4.5244 3.4880 0.6155

JOB |

Energies

Energy Value Units
SCF Done: -2297.01073601 Eh
Zero-point correction 0.099774 Eh
Thermal correction to Energy 0.114358 Eh
Thermal correction to Enthalpy 0.115303 Eh
Thermal correction to Gibbs Free Energy 0.054766 Eh
Sum of electronic and zero-point Energies -2296.910962 Eh
Sum of electronic and thermal Energies -2296.896378 Eh
Sum of electronic and thermal Enthalpies -2296.895433 Eh
Sum of electronic and thermal Free Energies -2296.955970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8806 0.5124 -1.4423 2.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5169 -103.5578 -113.7478 -5.0060 -3.6867 0.7474

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