GENERAL INFO

Title: 000013677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -2298.15771303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4394 0.0073 -0.0021 3.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4267 -111.3987 -107.0031 0.0149 0.0067 -6.6598

JOB |

Energies

Energy Value Units
SCF Done: -2298.15771840 Eh
Zero-point correction 0.122278 Eh
Thermal correction to Energy 0.137725 Eh
Thermal correction to Enthalpy 0.138669 Eh
Thermal correction to Gibbs Free Energy 0.077920 Eh
Sum of electronic and zero-point Energies -2298.035441 Eh
Sum of electronic and thermal Energies -2298.019993 Eh
Sum of electronic and thermal Enthalpies -2298.019049 Eh
Sum of electronic and thermal Free Energies -2298.079798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4394 -0.0003 0.0013 3.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2412 -112.6499 -105.7517 0.0035 0.0052 -6.1059

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