GENERAL INFO

Title: 000040471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25634
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: -3218.89469619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4390 0.0000 -0.2258 0.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6683 -150.8438 -145.0207 0.0008 7.7036 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -3218.89466115 Eh
Zero-point correction 0.119788 Eh
Thermal correction to Energy 0.136935 Eh
Thermal correction to Enthalpy 0.137879 Eh
Thermal correction to Gibbs Free Energy 0.071510 Eh
Sum of electronic and zero-point Energies -3218.774873 Eh
Sum of electronic and thermal Energies -3218.757726 Eh
Sum of electronic and thermal Enthalpies -3218.756782 Eh
Sum of electronic and thermal Free Energies -3218.823151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4235 -0.0001 0.2535 0.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5735 -150.8438 -143.9720 0.0022 -8.4802 -0.0012

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