GENERAL INFO

Title: I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446494
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H46CuF5N2O
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: -3648.76604631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7903 4.6904 1.1944 8.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9294 -262.4526 -269.4281 2.6108 33.8708 15.6313

JOB |

Energies

Energy Value Units
SCF Done: -3648.76604631 Eh
Zero-point correction 0.745708 Eh
Thermal correction to Energy 0.792124 Eh
Thermal correction to Enthalpy 0.793068 Eh
Thermal correction to Gibbs Free Energy 0.663065 Eh
Sum of electronic and zero-point Energies -3648.020339 Eh
Sum of electronic and thermal Energies -3647.973923 Eh
Sum of electronic and thermal Enthalpies -3647.972979 Eh
Sum of electronic and thermal Free Energies -3648.102981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7903 4.6904 1.1944 8.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9293 -262.4527 -269.4281 2.6109 33.8708 15.6313

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