GENERAL INFO

Title: 000093443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65151
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: -3218.89505718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7537 1.0259 0.0025 1.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5849 -145.4172 -146.2556 -4.4520 -0.0105 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -3218.89504302 Eh
Zero-point correction 0.119659 Eh
Thermal correction to Energy 0.136849 Eh
Thermal correction to Enthalpy 0.137794 Eh
Thermal correction to Gibbs Free Energy 0.069847 Eh
Sum of electronic and zero-point Energies -3218.775384 Eh
Sum of electronic and thermal Energies -3218.758194 Eh
Sum of electronic and thermal Enthalpies -3218.757249 Eh
Sum of electronic and thermal Free Energies -3218.825196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7168 1.0518 -0.0017 1.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0578 -144.9275 -146.2558 4.3072 -0.0067 -0.0018

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