GENERAL INFO

Title: 000086460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58560
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: -3294.01761926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7003 0.0013 1.1024 2.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2324 -154.6853 -148.3108 -0.0167 -11.9300 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -3294.01758622 Eh
Zero-point correction 0.123366 Eh
Thermal correction to Energy 0.141523 Eh
Thermal correction to Enthalpy 0.142467 Eh
Thermal correction to Gibbs Free Energy 0.072801 Eh
Sum of electronic and zero-point Energies -3293.894220 Eh
Sum of electronic and thermal Energies -3293.876064 Eh
Sum of electronic and thermal Enthalpies -3293.875119 Eh
Sum of electronic and thermal Free Energies -3293.944785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7628 -0.0002 -0.9973 2.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7719 -154.6884 -146.4797 0.0043 11.5307 0.0026

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