GENERAL INFO

Title: 000286548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Cl2N2O2
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: -1794.54130473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2226 3.2386 -0.2957 7.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3461 -133.8356 -145.1902 -2.9771 0.5477 -0.9554

JOB |

Energies

Energy Value Units
SCF Done: -1794.54125279 Eh
Zero-point correction 0.225014 Eh
Thermal correction to Energy 0.243013 Eh
Thermal correction to Enthalpy 0.243958 Eh
Thermal correction to Gibbs Free Energy 0.177055 Eh
Sum of electronic and zero-point Energies -1794.316239 Eh
Sum of electronic and thermal Energies -1794.298239 Eh
Sum of electronic and thermal Enthalpies -1794.297295 Eh
Sum of electronic and thermal Free Energies -1794.364198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3562 2.9825 -0.0026 7.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7401 -132.7992 -145.2741 -4.2555 0.1422 -0.0422

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