GENERAL INFO

Title: 000090361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 8 Cl 2 O 1
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: -1646.86423980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9841 4.1887 -0.0003 4.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6941 -118.3387 -132.1611 9.0941 -0.0006 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1646.86422891 Eh
Zero-point correction 0.194398 Eh
Thermal correction to Energy 0.209194 Eh
Thermal correction to Enthalpy 0.210138 Eh
Thermal correction to Gibbs Free Energy 0.151884 Eh
Sum of electronic and zero-point Energies -1646.669831 Eh
Sum of electronic and thermal Energies -1646.655035 Eh
Sum of electronic and thermal Enthalpies -1646.654091 Eh
Sum of electronic and thermal Free Energies -1646.712345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0413 4.1612 0.0003 4.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7726 -117.7043 -132.1610 -8.6272 -0.0006 0.0001

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