GENERAL INFO

Title: I3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446162
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C39H58BCuFN3O2
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: -3601.91752765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2291 8.8167 5.4557 15.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.8255 -297.0945 -255.0027 11.6111 90.0069 70.2241

JOB |

Energies

Energy Value Units
SCF Done: -3601.91752765 Eh
Zero-point correction 0.912310 Eh
Thermal correction to Energy 0.962456 Eh
Thermal correction to Enthalpy 0.963400 Eh
Thermal correction to Gibbs Free Energy 0.825349 Eh
Sum of electronic and zero-point Energies -3601.005217 Eh
Sum of electronic and thermal Energies -3600.955071 Eh
Sum of electronic and thermal Enthalpies -3600.954127 Eh
Sum of electronic and thermal Free Energies -3601.092178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2291 8.8167 5.4557 15.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.8257 -297.0944 -255.0026 11.6108 90.0074 70.2240

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