GENERAL INFO

Title: 000056399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36491
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: -3292.83892750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4509 -0.0001 1.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7057 -152.7510 -149.6437 0.0002 0.0012 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -3292.83892750 Eh
Zero-point correction 0.102950 Eh
Thermal correction to Energy 0.119838 Eh
Thermal correction to Enthalpy 0.120782 Eh
Thermal correction to Gibbs Free Energy 0.056012 Eh
Sum of electronic and zero-point Energies -3292.735978 Eh
Sum of electronic and thermal Energies -3292.719089 Eh
Sum of electronic and thermal Enthalpies -3292.718145 Eh
Sum of electronic and thermal Free Energies -3292.782916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4509 0.0001 1.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7057 -152.6428 -149.6437 0.0000 0.0012 0.0002

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