GENERAL INFO

Title: 000227068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl4O2
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: -2298.19676882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4239 -1.8127 -1.6183 2.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9121 -107.3300 -111.4055 -2.6839 4.3715 2.3701

JOB |

Energies

Energy Value Units
SCF Done: -2298.19678024 Eh
Zero-point correction 0.125477 Eh
Thermal correction to Energy 0.139085 Eh
Thermal correction to Enthalpy 0.140029 Eh
Thermal correction to Gibbs Free Energy 0.083716 Eh
Sum of electronic and zero-point Energies -2298.071303 Eh
Sum of electronic and thermal Energies -2298.057696 Eh
Sum of electronic and thermal Enthalpies -2298.056751 Eh
Sum of electronic and thermal Free Energies -2298.113064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2491 -2.5015 0.3396 2.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1897 -105.9286 -109.0368 0.7653 5.8406 -2.2351

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