GENERAL INFO

Title: 000183651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 4 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: -2449.24003212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4114 -0.9104 -0.0002 1.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5267 -119.7242 -131.9559 -2.1872 0.0002 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -2449.24002374 Eh
Zero-point correction 0.125931 Eh
Thermal correction to Energy 0.141338 Eh
Thermal correction to Enthalpy 0.142282 Eh
Thermal correction to Gibbs Free Energy 0.082088 Eh
Sum of electronic and zero-point Energies -2449.114093 Eh
Sum of electronic and thermal Energies -2449.098686 Eh
Sum of electronic and thermal Enthalpies -2449.097741 Eh
Sum of electronic and thermal Free Energies -2449.157936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4265 -0.8867 0.0002 1.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5235 -119.5250 -131.9560 2.9745 0.0001 -0.0023

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