GENERAL INFO

Title: 000040234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 6
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: -3218.89269537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3036 0.8554 0.3163 2.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8945 -146.6061 -145.4852 -0.2596 -6.5996 0.1609

JOB |

Energies

Energy Value Units
SCF Done: -3218.89269602 Eh
Zero-point correction 0.119998 Eh
Thermal correction to Energy 0.137051 Eh
Thermal correction to Enthalpy 0.137995 Eh
Thermal correction to Gibbs Free Energy 0.072100 Eh
Sum of electronic and zero-point Energies -3218.772698 Eh
Sum of electronic and thermal Energies -3218.755645 Eh
Sum of electronic and thermal Enthalpies -3218.754701 Eh
Sum of electronic and thermal Free Energies -3218.820596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3150 0.5235 0.7101 2.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6915 -146.2108 -145.3950 2.7173 -6.3128 -0.5414

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