GENERAL INFO

Title: 000092391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60028
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: -3218.89879491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8716 1.0159 0.0055 1.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9419 -148.5478 -144.0785 0.2828 0.0023 -0.0257

JOB |

Energies

Energy Value Units
SCF Done: -3218.89879496 Eh
Zero-point correction 0.119628 Eh
Thermal correction to Energy 0.136820 Eh
Thermal correction to Enthalpy 0.137764 Eh
Thermal correction to Gibbs Free Energy 0.071216 Eh
Sum of electronic and zero-point Energies -3218.779167 Eh
Sum of electronic and thermal Energies -3218.761975 Eh
Sum of electronic and thermal Enthalpies -3218.761031 Eh
Sum of electronic and thermal Free Energies -3218.827579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8731 1.0147 0.0012 1.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8367 -148.3531 -144.0783 -0.4168 0.0003 -0.0033

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