GENERAL INFO

Title: 000287408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14Cl6O3
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: -3678.61338347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6493 2.2488 1.5288 7.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3779 -189.1498 -200.9143 3.6395 2.7043 5.8772

JOB |

Energies

Energy Value Units
SCF Done: -3678.61337336 Eh
Zero-point correction 0.276015 Eh
Thermal correction to Energy 0.304028 Eh
Thermal correction to Enthalpy 0.304973 Eh
Thermal correction to Gibbs Free Energy 0.213840 Eh
Sum of electronic and zero-point Energies -3678.337359 Eh
Sum of electronic and thermal Energies -3678.309345 Eh
Sum of electronic and thermal Enthalpies -3678.308401 Eh
Sum of electronic and thermal Free Energies -3678.399533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7295 2.0716 1.4250 7.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3982 -188.6890 -201.2469 5.9461 2.3685 5.8931

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