GENERAL INFO

Title: 000086260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 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: -3294.01627889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3353 -0.0630 -1.9323 2.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7965 -150.6133 -149.6318 -2.8427 -3.8772 1.1469

JOB |

Energies

Energy Value Units
SCF Done: -3294.01624948 Eh
Zero-point correction 0.123259 Eh
Thermal correction to Energy 0.141476 Eh
Thermal correction to Enthalpy 0.142420 Eh
Thermal correction to Gibbs Free Energy 0.072554 Eh
Sum of electronic and zero-point Energies -3293.892991 Eh
Sum of electronic and thermal Energies -3293.874774 Eh
Sum of electronic and thermal Enthalpies -3293.873829 Eh
Sum of electronic and thermal Free Energies -3293.943695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2950 0.7014 -1.8304 2.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4637 -149.5286 -150.1853 -3.7702 2.4901 -1.4920

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