GENERAL INFO

Title: /Ni/BS1/NHC OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68948
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jover Modrego, Jesús
Formula: C11H13BrN2Ni
Calculation type: Geometry optimization TS
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: -3278.85222739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3063 0.3601 3.1261 4.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2118 -94.2071 -104.9441 5.2854 1.9064 8.0766

JOB |

Energies

Energy Value Units
SCF Done: -3278.85222739 Eh
Zero-point correction 0.220141 Eh
Thermal correction to Energy 0.235864 Eh
Thermal correction to Enthalpy 0.236808 Eh
Thermal correction to Gibbs Free Energy 0.173812 Eh
Sum of electronic and zero-point Energies -3278.632086 Eh
Sum of electronic and thermal Energies -3278.616364 Eh
Sum of electronic and thermal Enthalpies -3278.615420 Eh
Sum of electronic and thermal Free Energies -3278.678415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3063 0.3601 3.1261 4.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2118 -94.2071 -104.9441 5.2854 1.9064 8.0766

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