GENERAL INFO

Title: 000226383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12Cl6O4
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: -3714.51121456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1619 -3.5788 1.1467 4.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2433 -185.9188 -203.3497 1.7245 -0.8970 3.6767

JOB |

Energies

Energy Value Units
SCF Done: -3714.51119110 Eh
Zero-point correction 0.252253 Eh
Thermal correction to Energy 0.279972 Eh
Thermal correction to Enthalpy 0.280916 Eh
Thermal correction to Gibbs Free Energy 0.188216 Eh
Sum of electronic and zero-point Energies -3714.258938 Eh
Sum of electronic and thermal Energies -3714.231219 Eh
Sum of electronic and thermal Enthalpies -3714.230275 Eh
Sum of electronic and thermal Free Energies -3714.322975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7634 3.2874 0.5957 4.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7576 -187.7149 -201.9438 6.3291 -0.3828 -6.3021

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