GENERAL INFO

Title: 000230043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H8Cl4O4
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: -2830.18144700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3371 0.0002 0.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6670 -167.0996 -188.9216 -0.0034 1.2568 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -2830.18144904 Eh
Zero-point correction 0.209517 Eh
Thermal correction to Energy 0.232970 Eh
Thermal correction to Enthalpy 0.233914 Eh
Thermal correction to Gibbs Free Energy 0.152765 Eh
Sum of electronic and zero-point Energies -2829.971932 Eh
Sum of electronic and thermal Energies -2829.948479 Eh
Sum of electronic and thermal Enthalpies -2829.947535 Eh
Sum of electronic and thermal Free Energies -2830.028684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.3371 0.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6717 -188.9168 -166.7866 -1.3749 -0.0001 -0.0124

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