GENERAL INFO

Title: /Cu/BS1/NHC OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68883
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C17H18BrCuN2
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: -3536.91290000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6575 5.6530 -1.2169 7.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1726 -90.7643 -139.2868 -24.6566 -1.2460 13.0840

JOB |

Energies

Energy Value Units
SCF Done: -3536.91290000 Eh
Zero-point correction 0.309714 Eh
Thermal correction to Energy 0.331181 Eh
Thermal correction to Enthalpy 0.332125 Eh
Thermal correction to Gibbs Free Energy 0.255507 Eh
Sum of electronic and zero-point Energies -3536.603186 Eh
Sum of electronic and thermal Energies -3536.581719 Eh
Sum of electronic and thermal Enthalpies -3536.580775 Eh
Sum of electronic and thermal Free Energies -3536.657393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6575 5.6530 -1.2169 7.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1726 -90.7643 -139.2867 -24.6567 -1.2460 13.0840

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