GENERAL INFO

Title: 000232355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2NO2
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: -1664.30463039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4746 -0.3429 0.2930 0.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5114 -117.5341 -122.7065 -3.8063 3.5301 -8.3861

JOB |

Energies

Energy Value Units
SCF Done: -1664.30462067 Eh
Zero-point correction 0.216251 Eh
Thermal correction to Energy 0.232985 Eh
Thermal correction to Enthalpy 0.233929 Eh
Thermal correction to Gibbs Free Energy 0.169920 Eh
Sum of electronic and zero-point Energies -1664.088370 Eh
Sum of electronic and thermal Energies -1664.071636 Eh
Sum of electronic and thermal Enthalpies -1664.070692 Eh
Sum of electronic and thermal Free Energies -1664.134701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4853 -0.4387 -0.0019 0.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7101 -111.2391 -128.8675 4.5351 -0.0331 0.0149

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