GENERAL INFO

Title: 000272685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl6
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: -3297.37778832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4982 2.2433 0.3328 3.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9926 -154.1965 -156.3082 -11.5879 -5.0402 3.1980

JOB |

Energies

Energy Value Units
SCF Done: -3297.37770225 Eh
Zero-point correction 0.175334 Eh
Thermal correction to Energy 0.194555 Eh
Thermal correction to Enthalpy 0.195499 Eh
Thermal correction to Gibbs Free Energy 0.126857 Eh
Sum of electronic and zero-point Energies -3297.202368 Eh
Sum of electronic and thermal Energies -3297.183147 Eh
Sum of electronic and thermal Enthalpies -3297.182203 Eh
Sum of electronic and thermal Free Energies -3297.250845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9237 2.7235 -0.5156 3.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3647 -147.7384 -155.4930 10.9664 -4.9401 -5.3980

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