GENERAL INFO

Title: 000190048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -1456.54494121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6252 -2.4566 -0.3855 2.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0558 -102.6936 -104.9221 1.6802 5.0371 2.3087

JOB |

Energies

Energy Value Units
SCF Done: -1456.54492672 Eh
Zero-point correction 0.162323 Eh
Thermal correction to Energy 0.175294 Eh
Thermal correction to Enthalpy 0.176239 Eh
Thermal correction to Gibbs Free Energy 0.121588 Eh
Sum of electronic and zero-point Energies -1456.382604 Eh
Sum of electronic and thermal Energies -1456.369632 Eh
Sum of electronic and thermal Enthalpies -1456.368688 Eh
Sum of electronic and thermal Free Energies -1456.423338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6201 -2.4679 0.3314 2.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4117 -100.9968 -104.3711 -0.7327 5.8034 -2.5326

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