GENERAL INFO

Title: 000237483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144453
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: -1378.24139637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3367 -2.1426 -1.6191 2.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1107 -82.0448 -84.1188 2.5696 5.0869 0.8005

JOB |

Energies

Energy Value Units
SCF Done: -1378.24136659 Eh
Zero-point correction 0.122521 Eh
Thermal correction to Energy 0.132841 Eh
Thermal correction to Enthalpy 0.133785 Eh
Thermal correction to Gibbs Free Energy 0.085627 Eh
Sum of electronic and zero-point Energies -1378.118846 Eh
Sum of electronic and thermal Energies -1378.108525 Eh
Sum of electronic and thermal Enthalpies -1378.107581 Eh
Sum of electronic and thermal Free Energies -1378.155739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9252 -2.3974 1.5477 2.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5134 -80.1224 -84.1980 -3.0097 5.1906 -1.9065

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