GENERAL INFO

Title: 000035853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 O 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: -1531.69381972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8072 -0.0012 0.0034 3.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6605 -119.2203 -108.4691 -0.0061 -0.0124 3.9045

JOB |

Energies

Energy Value Units
SCF Done: -1531.69386306 Eh
Zero-point correction 0.167718 Eh
Thermal correction to Energy 0.181728 Eh
Thermal correction to Enthalpy 0.182672 Eh
Thermal correction to Gibbs Free Energy 0.124826 Eh
Sum of electronic and zero-point Energies -1531.526145 Eh
Sum of electronic and thermal Energies -1531.512135 Eh
Sum of electronic and thermal Enthalpies -1531.511191 Eh
Sum of electronic and thermal Free Energies -1531.569037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8070 -0.0024 -0.0032 3.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2644 -119.9655 -107.7232 0.0122 -0.0107 -2.5842

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