GENERAL INFO

Title: 000007239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 2
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: -1150.66348336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0828 -0.0006 0.0002 3.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7576 -55.4087 -63.0664 -0.0002 -0.0006 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1150.66348335 Eh
Zero-point correction 0.079584 Eh
Thermal correction to Energy 0.086452 Eh
Thermal correction to Enthalpy 0.087396 Eh
Thermal correction to Gibbs Free Energy 0.047425 Eh
Sum of electronic and zero-point Energies -1150.583899 Eh
Sum of electronic and thermal Energies -1150.577031 Eh
Sum of electronic and thermal Enthalpies -1150.576087 Eh
Sum of electronic and thermal Free Energies -1150.616058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0828 0.0001 0.0003 3.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5096 -55.4087 -63.0664 -0.0003 0.0005 -0.0005

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