GENERAL INFO

Title: /Ni/BS1/NHC A0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68953
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C10H16N4Ni
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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: -780.650776772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0047 -0.0005 0.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7339 -90.2538 -90.2109 -0.0123 0.0332 3.1135

JOB |

Energies

Energy Value Units
SCF Done: -780.650776772 Eh
Zero-point correction 0.258059 Eh
Thermal correction to Energy 0.275174 Eh
Thermal correction to Enthalpy 0.276119 Eh
Thermal correction to Gibbs Free Energy 0.210462 Eh
Sum of electronic and zero-point Energies -780.392718 Eh
Sum of electronic and thermal Energies -780.375602 Eh
Sum of electronic and thermal Enthalpies -780.374658 Eh
Sum of electronic and thermal Free Energies -780.440315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0047 -0.0005 0.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7339 -90.2538 -90.2109 -0.0123 0.0332 3.1135

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