GENERAL INFO

Title: 000227063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl4O
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: -2223.02134501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5052 -1.1963 -2.8396 3.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5887 -102.7961 -107.2911 -1.1870 -2.5357 5.6035

JOB |

Energies

Energy Value Units
SCF Done: -2223.02133589 Eh
Zero-point correction 0.120254 Eh
Thermal correction to Energy 0.133033 Eh
Thermal correction to Enthalpy 0.133977 Eh
Thermal correction to Gibbs Free Energy 0.079718 Eh
Sum of electronic and zero-point Energies -2222.901082 Eh
Sum of electronic and thermal Energies -2222.888303 Eh
Sum of electronic and thermal Enthalpies -2222.887359 Eh
Sum of electronic and thermal Free Energies -2222.941618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6734 -2.8740 -1.0188 3.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3806 -98.2018 -111.3806 -1.8073 -0.0858 -3.0402

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