GENERAL INFO

Title: 000011334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7302
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: -1225.80281175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9137 3.4568 0.0002 4.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3060 -64.3153 -68.4266 -1.4792 -0.0008 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1225.80275886 Eh
Zero-point correction 0.083018 Eh
Thermal correction to Energy 0.091151 Eh
Thermal correction to Enthalpy 0.092095 Eh
Thermal correction to Gibbs Free Energy 0.049453 Eh
Sum of electronic and zero-point Energies -1225.719741 Eh
Sum of electronic and thermal Energies -1225.711608 Eh
Sum of electronic and thermal Enthalpies -1225.710664 Eh
Sum of electronic and thermal Free Energies -1225.753306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4365 2.9373 0.0002 4.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5084 -62.8717 -68.4271 -2.1999 -0.0008 0.0003

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