GENERAL INFO

Title: 000092261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 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: -2219.69572662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2718 -1.5661 0.0000 2.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6408 -92.6296 -96.7916 -5.4679 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2219.69573145 Eh
Zero-point correction 0.067942 Eh
Thermal correction to Energy 0.079740 Eh
Thermal correction to Enthalpy 0.080684 Eh
Thermal correction to Gibbs Free Energy 0.029102 Eh
Sum of electronic and zero-point Energies -2219.627790 Eh
Sum of electronic and thermal Energies -2219.615992 Eh
Sum of electronic and thermal Enthalpies -2219.615047 Eh
Sum of electronic and thermal Free Energies -2219.666629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2485 1.5848 0.0000 2.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9611 -92.8009 -96.7915 -5.1858 0.0002 0.0001

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