GENERAL INFO

Title: /Ni/BS1/NHC A1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68952
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C11H13BrN2Ni
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
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3278.87019814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1655 -2.4517 -0.4118 4.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6674 -122.0519 -107.8997 -20.2789 -10.3200 -6.2320

JOB |

Energies

Energy Value Units
SCF Done: -3278.87019814 Eh
Zero-point correction 0.219612 Eh
Thermal correction to Energy 0.235946 Eh
Thermal correction to Enthalpy 0.236890 Eh
Thermal correction to Gibbs Free Energy 0.171728 Eh
Sum of electronic and zero-point Energies -3278.650586 Eh
Sum of electronic and thermal Energies -3278.634252 Eh
Sum of electronic and thermal Enthalpies -3278.633308 Eh
Sum of electronic and thermal Free Energies -3278.698470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1655 -2.4517 -0.4118 4.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6673 -122.0520 -107.8997 -20.2790 -10.3200 -6.2320

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