GENERAL INFO

Title: I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446237
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H45CuF6N2O
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: -3748.05965644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2934 3.1280 -1.5230 11.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9547 -260.9404 -270.6795 -0.1393 40.6151 13.1358

JOB |

Energies

Energy Value Units
SCF Done: -3748.05965644 Eh
Zero-point correction 0.736196 Eh
Thermal correction to Energy 0.783326 Eh
Thermal correction to Enthalpy 0.784270 Eh
Thermal correction to Gibbs Free Energy 0.654224 Eh
Sum of electronic and zero-point Energies -3747.323461 Eh
Sum of electronic and thermal Energies -3747.276330 Eh
Sum of electronic and thermal Enthalpies -3747.275386 Eh
Sum of electronic and thermal Free Energies -3747.405432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2934 3.1280 -1.5230 11.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9547 -260.9404 -270.6796 -0.1393 40.6150 13.1359

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