GENERAL INFO

Title: /Cu/BS1/NHC B3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68886
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jover Modrego, Jesús
Formula: C11H13CuN2
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: -733.883952652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0231 -4.2069 -6.5620 10.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5588 -114.7927 -116.0347 -24.4493 -24.0628 -38.4090

JOB |

Energies

Energy Value Units
SCF Done: -733.883952652 Eh
Zero-point correction 0.219554 Eh
Thermal correction to Energy 0.233968 Eh
Thermal correction to Enthalpy 0.234912 Eh
Thermal correction to Gibbs Free Energy 0.175194 Eh
Sum of electronic and zero-point Energies -733.664398 Eh
Sum of electronic and thermal Energies -733.649984 Eh
Sum of electronic and thermal Enthalpies -733.649040 Eh
Sum of electronic and thermal Free Energies -733.708758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0231 -4.2069 -6.5620 10.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5589 -114.7927 -116.0347 -24.4493 -24.0628 -38.4090

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