GENERAL INFO

Title: 000222474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10Cl6O2
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: -3563.03060177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -2.7284 -0.0014 2.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5217 -176.0474 -204.2791 0.0068 -10.5971 0.0124

JOB |

Energies

Energy Value Units
SCF Done: -3563.03065769 Eh
Zero-point correction 0.219103 Eh
Thermal correction to Energy 0.245309 Eh
Thermal correction to Enthalpy 0.246253 Eh
Thermal correction to Gibbs Free Energy 0.158863 Eh
Sum of electronic and zero-point Energies -3562.811555 Eh
Sum of electronic and thermal Energies -3562.785349 Eh
Sum of electronic and thermal Enthalpies -3562.784404 Eh
Sum of electronic and thermal Free Energies -3562.871795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 2.7284 -0.0002 2.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2649 -174.7245 -205.5371 0.0009 8.4149 -0.0014

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