GENERAL INFO

Title: 000093599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65047
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: -1646.84320711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5964 3.7702 0.0006 3.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1973 -129.3885 -132.3240 -13.4579 0.0039 0.0139

JOB |

Energies

Energy Value Units
SCF Done: -1646.84320778 Eh
Zero-point correction 0.193867 Eh
Thermal correction to Energy 0.207878 Eh
Thermal correction to Enthalpy 0.208822 Eh
Thermal correction to Gibbs Free Energy 0.152418 Eh
Sum of electronic and zero-point Energies -1646.649340 Eh
Sum of electronic and thermal Energies -1646.635330 Eh
Sum of electronic and thermal Enthalpies -1646.634385 Eh
Sum of electronic and thermal Free Energies -1646.690789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8846 3.7125 0.0006 3.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2373 -115.8974 -132.3233 -18.1048 0.0092 0.0127

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