GENERAL INFO

Title: I3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446194
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C39H59BCuFN2O
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: -3472.57688830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1368 6.9254 9.0595 15.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.0449 -279.1161 -182.9591 12.8284 79.4187 42.9384

JOB |

Energies

Energy Value Units
SCF Done: -3472.57688830 Eh
Zero-point correction 0.913699 Eh
Thermal correction to Energy 0.962545 Eh
Thermal correction to Enthalpy 0.963489 Eh
Thermal correction to Gibbs Free Energy 0.830667 Eh
Sum of electronic and zero-point Energies -3471.663190 Eh
Sum of electronic and thermal Energies -3471.614344 Eh
Sum of electronic and thermal Enthalpies -3471.613399 Eh
Sum of electronic and thermal Free Energies -3471.746221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1368 6.9254 9.0595 15.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.0449 -279.1161 -182.9591 12.8284 79.4187 42.9384

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