GENERAL INFO

Title: I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446188
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H46CuF4N3O3
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: -3754.06388739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5499 6.5935 1.7275 11.7328

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4845 -272.9865 -299.7398 10.1654 47.7553 6.2768

JOB |

Energies

Energy Value Units
SCF Done: -3754.06388739 Eh
Zero-point correction 0.757977 Eh
Thermal correction to Energy 0.805888 Eh
Thermal correction to Enthalpy 0.806832 Eh
Thermal correction to Gibbs Free Energy 0.673722 Eh
Sum of electronic and zero-point Energies -3753.305910 Eh
Sum of electronic and thermal Energies -3753.258000 Eh
Sum of electronic and thermal Enthalpies -3753.257056 Eh
Sum of electronic and thermal Free Energies -3753.390166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5500 6.5935 1.7275 11.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4842 -272.9865 -299.7398 10.1652 47.7552 6.2768

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