GENERAL INFO

Title: 000019093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -3297.38938073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0301 -0.7648 -0.2373 0.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2501 -162.6182 -153.4219 -0.1188 6.9212 -1.3739

JOB |

Energies

Energy Value Units
SCF Done: -3297.38936413 Eh
Zero-point correction 0.175495 Eh
Thermal correction to Energy 0.194784 Eh
Thermal correction to Enthalpy 0.195728 Eh
Thermal correction to Gibbs Free Energy 0.126122 Eh
Sum of electronic and zero-point Energies -3297.213869 Eh
Sum of electronic and thermal Energies -3297.194581 Eh
Sum of electronic and thermal Enthalpies -3297.193636 Eh
Sum of electronic and thermal Free Energies -3297.263242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0190 -0.7639 -0.2414 0.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3861 -162.2075 -153.3184 -0.1350 6.8292 -1.3170

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