GENERAL INFO

Title: /Cu/BS1/NHC B2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68885
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jover Modrego, Jesús
Formula: C11H16BCuN2O3
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: -986.374650755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6545 -3.2624 -7.9850 12.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.9564 -90.7285 -99.5517 21.9287 54.9951 7.1259

JOB |

Energies

Energy Value Units
SCF Done: -986.374650755 Eh
Zero-point correction 0.269074 Eh
Thermal correction to Energy 0.288952 Eh
Thermal correction to Enthalpy 0.289897 Eh
Thermal correction to Gibbs Free Energy 0.218315 Eh
Sum of electronic and zero-point Energies -986.105577 Eh
Sum of electronic and thermal Energies -986.085698 Eh
Sum of electronic and thermal Enthalpies -986.084754 Eh
Sum of electronic and thermal Free Energies -986.156336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6544 -3.2624 -7.9850 12.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.9563 -90.7285 -99.5516 21.9287 54.9951 7.1259

Report data Creative Commons License
This HTML file Creative Commons License