GENERAL INFO

Title: I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446309
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H48CuF4N3O
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: -3604.84880905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5609 3.3994 -2.4305 12.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1714 -254.3819 -269.2446 7.6120 44.8160 5.6173

JOB |

Energies

Energy Value Units
SCF Done: -3604.84880905 Eh
Zero-point correction 0.771256 Eh
Thermal correction to Energy 0.818298 Eh
Thermal correction to Enthalpy 0.819242 Eh
Thermal correction to Gibbs Free Energy 0.688836 Eh
Sum of electronic and zero-point Energies -3604.077553 Eh
Sum of electronic and thermal Energies -3604.030511 Eh
Sum of electronic and thermal Enthalpies -3604.029567 Eh
Sum of electronic and thermal Free Energies -3604.159973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5609 3.3994 -2.4305 12.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1714 -254.3820 -269.2446 7.6120 44.8160 5.6173

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