GENERAL INFO

Title: 000008449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -1225.80593625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2955 3.3849 0.0005 3.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2410 -54.7779 -68.3757 5.4314 0.0010 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1225.80590918 Eh
Zero-point correction 0.082892 Eh
Thermal correction to Energy 0.091069 Eh
Thermal correction to Enthalpy 0.092013 Eh
Thermal correction to Gibbs Free Energy 0.049179 Eh
Sum of electronic and zero-point Energies -1225.723017 Eh
Sum of electronic and thermal Energies -1225.714840 Eh
Sum of electronic and thermal Enthalpies -1225.713896 Eh
Sum of electronic and thermal Free Energies -1225.756730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0352 3.3975 0.0005 3.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9676 -52.1653 -68.3751 4.4197 0.0009 0.0019

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