GENERAL INFO

Title: 000050613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Cl 6 O 1
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: -3292.84374839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7925 0.6096 0.0000 0.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1861 -152.6634 -149.6418 -1.0097 -0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3292.84374825 Eh
Zero-point correction 0.103112 Eh
Thermal correction to Energy 0.119966 Eh
Thermal correction to Enthalpy 0.120911 Eh
Thermal correction to Gibbs Free Energy 0.056567 Eh
Sum of electronic and zero-point Energies -3292.740637 Eh
Sum of electronic and thermal Energies -3292.723782 Eh
Sum of electronic and thermal Enthalpies -3292.722838 Eh
Sum of electronic and thermal Free Energies -3292.787181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7943 -0.6073 0.0000 0.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8336 -152.7092 -149.6418 0.9136 0.0004 -0.0001

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