GENERAL INFO

Title: 000240486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Cl4N6
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: -2784.03693175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0195 0.0000 0.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6069 -184.3543 -163.4994 -0.0055 -9.7275 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -2784.03689751 Eh
Zero-point correction 0.258039 Eh
Thermal correction to Energy 0.283030 Eh
Thermal correction to Enthalpy 0.283974 Eh
Thermal correction to Gibbs Free Energy 0.197866 Eh
Sum of electronic and zero-point Energies -2783.778859 Eh
Sum of electronic and thermal Energies -2783.753868 Eh
Sum of electronic and thermal Enthalpies -2783.752924 Eh
Sum of electronic and thermal Free Energies -2783.839031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0195 0.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2614 -162.8478 -184.3637 -8.3652 -0.0001 0.0009

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