GENERAL INFO

Title: 000232530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6Cl2N4
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: -1560.87769909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7126 0.4992 0.0836 3.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2413 -105.0297 -111.7516 -6.9822 0.4777 -3.7288

JOB |

Energies

Energy Value Units
SCF Done: -1560.87770753 Eh
Zero-point correction 0.151806 Eh
Thermal correction to Energy 0.165036 Eh
Thermal correction to Enthalpy 0.165981 Eh
Thermal correction to Gibbs Free Energy 0.109835 Eh
Sum of electronic and zero-point Energies -1560.725901 Eh
Sum of electronic and thermal Energies -1560.712671 Eh
Sum of electronic and thermal Enthalpies -1560.711727 Eh
Sum of electronic and thermal Free Energies -1560.767872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6883 -0.6534 0.1039 3.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2328 -104.2624 -112.0033 -5.5765 -0.1291 3.4938

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