GENERAL INFO

Title: (C6H6)(bpy)Ni
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio
Formula: C16H14N2Ni
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -896.898032728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4881 -6.3155 6.7951 9.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3182 -128.1044 -147.8642 39.8796 -24.6560 42.1421

JOB |

Energies

Energy Value Units
SCF Done: -896.898032728 Eh
Zero-point correction 0.262681 Eh
Thermal correction to Energy 0.278167 Eh
Thermal correction to Enthalpy 0.279111 Eh
Thermal correction to Gibbs Free Energy 0.218811 Eh
Sum of electronic and zero-point Energies -896.635351 Eh
Sum of electronic and thermal Energies -896.619866 Eh
Sum of electronic and thermal Enthalpies -896.618922 Eh
Sum of electronic and thermal Free Energies -896.679221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4881 -6.3155 6.7951 9.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3182 -128.1044 -147.8642 39.8796 -24.6560 42.1421

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