GENERAL INFO

Title: 000092444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 6
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: -3143.95779619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7048 -1.8343 1.0794 2.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0821 -136.8723 -135.2070 -1.5573 -1.6046 -1.1151

JOB |

Energies

Energy Value Units
SCF Done: -3143.95777329 Eh
Zero-point correction 0.133980 Eh
Thermal correction to Energy 0.149044 Eh
Thermal correction to Enthalpy 0.149988 Eh
Thermal correction to Gibbs Free Energy 0.090324 Eh
Sum of electronic and zero-point Energies -3143.823793 Eh
Sum of electronic and thermal Energies -3143.808729 Eh
Sum of electronic and thermal Enthalpies -3143.807785 Eh
Sum of electronic and thermal Free Energies -3143.867449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0030 -1.4448 -1.1578 2.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1516 -135.9107 -135.0235 0.7027 -1.8863 0.8895

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