GENERAL INFO

Title: 000266294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14Cl4N4
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: -2828.02521976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.0032 0.0004 3.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8656 -170.6919 -203.7596 0.0010 0.0112 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -2828.02521976 Eh
Zero-point correction 0.291799 Eh
Thermal correction to Energy 0.316371 Eh
Thermal correction to Enthalpy 0.317315 Eh
Thermal correction to Gibbs Free Energy 0.234299 Eh
Sum of electronic and zero-point Energies -2827.733421 Eh
Sum of electronic and thermal Energies -2827.708849 Eh
Sum of electronic and thermal Enthalpies -2827.707905 Eh
Sum of electronic and thermal Free Energies -2827.790921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.0032 0.0011 3.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8656 -172.5550 -203.7596 0.0000 -0.0108 -0.0132

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