GENERAL INFO

Title: 000090014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1301.90868060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6198 2.2690 0.0001 2.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0368 -72.6745 -79.5100 -7.1075 0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1301.90865908 Eh
Zero-point correction 0.095488 Eh
Thermal correction to Energy 0.104238 Eh
Thermal correction to Enthalpy 0.105182 Eh
Thermal correction to Gibbs Free Energy 0.060662 Eh
Sum of electronic and zero-point Energies -1301.813171 Eh
Sum of electronic and thermal Energies -1301.804421 Eh
Sum of electronic and thermal Enthalpies -1301.803477 Eh
Sum of electronic and thermal Free Energies -1301.847998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9076 -2.6359 0.0001 2.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3567 -67.2382 -79.5096 -6.5195 -0.0004 -0.0003

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