GENERAL INFO

Title: I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446406
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C35H47CuF6N2O2
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: -3862.62238834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7460 4.3487 -1.5421 12.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2337 -275.2205 -282.9870 1.8273 38.7911 9.0551

JOB |

Energies

Energy Value Units
SCF Done: -3862.62238834 Eh
Zero-point correction 0.769310 Eh
Thermal correction to Energy 0.818931 Eh
Thermal correction to Enthalpy 0.819875 Eh
Thermal correction to Gibbs Free Energy 0.683168 Eh
Sum of electronic and zero-point Energies -3861.853078 Eh
Sum of electronic and thermal Energies -3861.803458 Eh
Sum of electronic and thermal Enthalpies -3861.802513 Eh
Sum of electronic and thermal Free Energies -3861.939221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7460 4.3487 -1.5421 12.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2337 -275.2205 -282.9870 1.8273 38.7911 9.0551

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