GENERAL INFO

Title: I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446172
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H44CuF6N3O3
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: -3952.64458329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4198 5.4154 2.5355 12.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4894 -278.0880 -301.8454 6.3751 50.8199 3.3388

JOB |

Energies

Energy Value Units
SCF Done: -3952.64458329 Eh
Zero-point correction 0.740694 Eh
Thermal correction to Energy 0.789975 Eh
Thermal correction to Enthalpy 0.790919 Eh
Thermal correction to Gibbs Free Energy 0.653651 Eh
Sum of electronic and zero-point Energies -3951.903889 Eh
Sum of electronic and thermal Energies -3951.854608 Eh
Sum of electronic and thermal Enthalpies -3951.853664 Eh
Sum of electronic and thermal Free Energies -3951.990932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4198 5.4154 2.5355 12.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4895 -278.0880 -301.8453 6.3751 50.8198 3.3389

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