GENERAL INFO

Title: 000247987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3Cl2NO2
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: -1355.05201935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5804 0.1992 -0.0002 2.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3898 -81.2071 -76.0801 -8.6628 -0.0037 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1355.05201831 Eh
Zero-point correction 0.080935 Eh
Thermal correction to Energy 0.090695 Eh
Thermal correction to Enthalpy 0.091639 Eh
Thermal correction to Gibbs Free Energy 0.044273 Eh
Sum of electronic and zero-point Energies -1354.971083 Eh
Sum of electronic and thermal Energies -1354.961323 Eh
Sum of electronic and thermal Enthalpies -1354.960379 Eh
Sum of electronic and thermal Free Energies -1355.007745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5877 -0.0554 0.0002 2.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7244 -82.1358 -76.0803 8.4603 0.0034 0.0010

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