GENERAL INFO

Title: 000057257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36063
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: -3408.39213217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8995 -1.2850 1.4108 4.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9239 -161.0795 -159.5081 -4.2925 2.9966 -5.4375

JOB |

Energies

Energy Value Units
SCF Done: -3408.39207891 Eh
Zero-point correction 0.154166 Eh
Thermal correction to Energy 0.175413 Eh
Thermal correction to Enthalpy 0.176357 Eh
Thermal correction to Gibbs Free Energy 0.099822 Eh
Sum of electronic and zero-point Energies -3408.237913 Eh
Sum of electronic and thermal Energies -3408.216666 Eh
Sum of electronic and thermal Enthalpies -3408.215722 Eh
Sum of electronic and thermal Free Energies -3408.292257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9807 -1.1795 -1.2702 4.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2733 -159.0126 -160.7023 3.1782 2.1210 5.8209

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