GENERAL INFO

Title: 000234417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6Cl6
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: -3296.18987186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0639 0.0000 0.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3491 -159.3027 -154.6548 0.0021 -0.2606 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -3296.18987906 Eh
Zero-point correction 0.152885 Eh
Thermal correction to Energy 0.172179 Eh
Thermal correction to Enthalpy 0.173123 Eh
Thermal correction to Gibbs Free Energy 0.101401 Eh
Sum of electronic and zero-point Energies -3296.036994 Eh
Sum of electronic and thermal Energies -3296.017700 Eh
Sum of electronic and thermal Enthalpies -3296.016756 Eh
Sum of electronic and thermal Free Energies -3296.088478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0639 0.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3402 -154.6628 -159.3014 0.2716 -0.0001 -0.0001

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