GENERAL INFO

Title: 000013726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 2 N 1 O 2
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: -1585.72856403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2337 -2.1016 1.0088 3.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4863 -113.5308 -110.4201 -1.2305 -6.4961 0.6182

JOB |

Energies

Energy Value Units
SCF Done: -1585.72856725 Eh
Zero-point correction 0.158524 Eh
Thermal correction to Energy 0.173328 Eh
Thermal correction to Enthalpy 0.174272 Eh
Thermal correction to Gibbs Free Energy 0.115046 Eh
Sum of electronic and zero-point Energies -1585.570043 Eh
Sum of electronic and thermal Energies -1585.555239 Eh
Sum of electronic and thermal Enthalpies -1585.554295 Eh
Sum of electronic and thermal Free Energies -1585.613521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4779 -1.9461 0.0826 3.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0764 -112.6501 -111.0636 -1.1317 -6.5412 1.7583

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