GENERAL INFO

Title: 000222549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl6
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: -3221.18243410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9263 0.0002 -2.9641 4.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7021 -147.0182 -144.6322 -0.0001 1.0298 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -3221.18228258 Eh
Zero-point correction 0.166378 Eh
Thermal correction to Energy 0.182801 Eh
Thermal correction to Enthalpy 0.183745 Eh
Thermal correction to Gibbs Free Energy 0.121841 Eh
Sum of electronic and zero-point Energies -3221.015905 Eh
Sum of electronic and thermal Energies -3220.999481 Eh
Sum of electronic and thermal Enthalpies -3220.998537 Eh
Sum of electronic and thermal Free Energies -3221.060441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3575 0.0000 -3.4335 4.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5416 -147.0177 -143.4181 0.0000 0.6871 0.0000

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