GENERAL INFO

Title: 000008659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 2 N 1 O 3
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: -1660.81533479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7707 4.3047 -0.3566 4.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9441 -125.8981 -111.6790 6.8362 5.7327 1.5978

JOB |

Energies

Energy Value Units
SCF Done: -1660.81533583 Eh
Zero-point correction 0.162841 Eh
Thermal correction to Energy 0.178526 Eh
Thermal correction to Enthalpy 0.179470 Eh
Thermal correction to Gibbs Free Energy 0.116416 Eh
Sum of electronic and zero-point Energies -1660.652495 Eh
Sum of electronic and thermal Energies -1660.636810 Eh
Sum of electronic and thermal Enthalpies -1660.635866 Eh
Sum of electronic and thermal Free Energies -1660.698920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6579 -4.2017 1.0796 4.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8233 -126.7224 -112.3708 -7.9249 -4.2601 3.9867

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