GENERAL INFO

Title: 000094702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 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: -3408.39150238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6691 -0.5625 2.7393 2.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6948 -162.7501 -161.7233 -1.9708 4.7057 -3.7716

JOB |

Energies

Energy Value Units
SCF Done: -3408.39146358 Eh
Zero-point correction 0.153917 Eh
Thermal correction to Energy 0.175228 Eh
Thermal correction to Enthalpy 0.176172 Eh
Thermal correction to Gibbs Free Energy 0.098681 Eh
Sum of electronic and zero-point Energies -3408.237547 Eh
Sum of electronic and thermal Energies -3408.216236 Eh
Sum of electronic and thermal Enthalpies -3408.215292 Eh
Sum of electronic and thermal Free Energies -3408.292783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5878 2.7895 0.3763 2.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7124 -161.1911 -163.2529 5.2799 1.9556 3.5017

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