GENERAL INFO

Title: 000116146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 Cl 4 O 4
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: -2676.84913179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 -0.0158 -1.2841 1.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5851 -163.7450 -155.6237 10.2521 -0.1047 0.1088

JOB |

Energies

Energy Value Units
SCF Done: -2676.84917838 Eh
Zero-point correction 0.165048 Eh
Thermal correction to Energy 0.184773 Eh
Thermal correction to Enthalpy 0.185717 Eh
Thermal correction to Gibbs Free Energy 0.113790 Eh
Sum of electronic and zero-point Energies -2676.684130 Eh
Sum of electronic and thermal Energies -2676.664405 Eh
Sum of electronic and thermal Enthalpies -2676.663461 Eh
Sum of electronic and thermal Free Energies -2676.735388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -0.0034 1.2840 1.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9531 -166.3744 -155.9600 -8.9112 -0.0004 0.0014

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