GENERAL INFO

Title: 000047367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Cl 6 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: -3367.95512313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0484 0.3849 0.0002 1.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3371 -156.0411 -154.9583 -6.3426 0.0019 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -3367.95512398 Eh
Zero-point correction 0.105740 Eh
Thermal correction to Energy 0.123861 Eh
Thermal correction to Enthalpy 0.124806 Eh
Thermal correction to Gibbs Free Energy 0.057156 Eh
Sum of electronic and zero-point Energies -3367.849384 Eh
Sum of electronic and thermal Energies -3367.831263 Eh
Sum of electronic and thermal Enthalpies -3367.830318 Eh
Sum of electronic and thermal Free Energies -3367.897968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0662 -0.3327 -0.0002 1.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7297 -155.3988 -154.9585 6.1227 -0.0018 -0.0005

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