GENERAL INFO

Title: 000222316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl2O2
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: -1378.26181063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1889 0.0946 -2.9685 2.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9631 -72.4360 -89.0662 -0.2692 8.1791 0.3071

JOB |

Energies

Energy Value Units
SCF Done: -1378.26180987 Eh
Zero-point correction 0.119927 Eh
Thermal correction to Energy 0.130615 Eh
Thermal correction to Enthalpy 0.131559 Eh
Thermal correction to Gibbs Free Energy 0.080350 Eh
Sum of electronic and zero-point Energies -1378.141883 Eh
Sum of electronic and thermal Energies -1378.131195 Eh
Sum of electronic and thermal Enthalpies -1378.130250 Eh
Sum of electronic and thermal Free Energies -1378.181460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2004 0.1133 -2.9671 2.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9780 -72.4391 -88.3987 -0.2917 7.7790 0.3798

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