GENERAL INFO

Title: 000276247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl2NO2
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: -1701.17530044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2039 -1.0513 0.0007 7.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7852 -118.6023 -133.3122 3.9044 0.0002 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1701.17525796 Eh
Zero-point correction 0.202317 Eh
Thermal correction to Energy 0.217870 Eh
Thermal correction to Enthalpy 0.218815 Eh
Thermal correction to Gibbs Free Energy 0.158169 Eh
Sum of electronic and zero-point Energies -1700.972941 Eh
Sum of electronic and thermal Energies -1700.957388 Eh
Sum of electronic and thermal Enthalpies -1700.956443 Eh
Sum of electronic and thermal Free Energies -1701.017089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2723 0.3459 0.0007 7.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2029 -119.4142 -133.3104 6.4787 -0.0008 -0.0056

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