GENERAL INFO

Title: 000225523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5Cl2NO2
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: -1394.27913168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0354 0.7282 -2.1663 2.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2909 -81.5115 -88.0194 -0.4674 -6.5256 0.9054

JOB |

Energies

Energy Value Units
SCF Done: -1394.27915364 Eh
Zero-point correction 0.107661 Eh
Thermal correction to Energy 0.119497 Eh
Thermal correction to Enthalpy 0.120441 Eh
Thermal correction to Gibbs Free Energy 0.067391 Eh
Sum of electronic and zero-point Energies -1394.171493 Eh
Sum of electronic and thermal Energies -1394.159657 Eh
Sum of electronic and thermal Enthalpies -1394.158713 Eh
Sum of electronic and thermal Free Energies -1394.211763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1163 1.6623 -1.5648 2.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9555 -84.3755 -86.0633 2.4789 -6.0926 3.7834

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