GENERAL INFO

Title: 000093442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65157
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: -3218.89379997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9409 0.6760 -0.0006 3.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4957 -145.3597 -145.6545 5.7230 -0.0012 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -3218.89374023 Eh
Zero-point correction 0.119864 Eh
Thermal correction to Energy 0.136983 Eh
Thermal correction to Enthalpy 0.137927 Eh
Thermal correction to Gibbs Free Energy 0.072058 Eh
Sum of electronic and zero-point Energies -3218.773876 Eh
Sum of electronic and thermal Energies -3218.756758 Eh
Sum of electronic and thermal Enthalpies -3218.755813 Eh
Sum of electronic and thermal Free Energies -3218.821682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9819 0.4657 0.0002 3.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3524 -144.4320 -145.6546 6.5901 0.0000 -0.0001

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