GENERAL INFO

Title: 000118682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 2 O 1
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: -1304.32429984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5290 -2.5460 -0.0001 2.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9756 -73.4844 -80.5568 -4.8753 -0.0006 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1304.32429729 Eh
Zero-point correction 0.137918 Eh
Thermal correction to Energy 0.149379 Eh
Thermal correction to Enthalpy 0.150323 Eh
Thermal correction to Gibbs Free Energy 0.100512 Eh
Sum of electronic and zero-point Energies -1304.186380 Eh
Sum of electronic and thermal Energies -1304.174919 Eh
Sum of electronic and thermal Enthalpies -1304.173974 Eh
Sum of electronic and thermal Free Energies -1304.223785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5138 2.5551 0.0003 2.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9551 -72.3362 -80.5568 4.5703 -0.0002 -0.0003

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