GENERAL INFO

Title: 000222247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4Cl2N4
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: -1369.38833768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5281 0.3979 0.0003 3.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6909 -80.2479 -81.7608 5.1943 0.0001 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1369.38836875 Eh
Zero-point correction 0.099799 Eh
Thermal correction to Energy 0.110030 Eh
Thermal correction to Enthalpy 0.110975 Eh
Thermal correction to Gibbs Free Energy 0.062784 Eh
Sum of electronic and zero-point Energies -1369.288570 Eh
Sum of electronic and thermal Energies -1369.278338 Eh
Sum of electronic and thermal Enthalpies -1369.277394 Eh
Sum of electronic and thermal Free Energies -1369.325585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4625 -0.7848 0.0003 3.5503

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1273 -79.0875 -81.7606 4.7062 0.0006 -0.0021

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