GENERAL INFO

Title: I3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446260
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C39H60BCuFN3
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: -3452.69969111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0581 5.7370 9.1478 15.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.4201 -271.5387 -184.1523 9.5136 88.7708 31.3789

JOB |

Energies

Energy Value Units
SCF Done: -3452.69969111 Eh
Zero-point correction 0.926485 Eh
Thermal correction to Energy 0.975432 Eh
Thermal correction to Enthalpy 0.976376 Eh
Thermal correction to Gibbs Free Energy 0.842953 Eh
Sum of electronic and zero-point Energies -3451.773206 Eh
Sum of electronic and thermal Energies -3451.724259 Eh
Sum of electronic and thermal Enthalpies -3451.723315 Eh
Sum of electronic and thermal Free Energies -3451.856738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0582 5.7370 9.1478 15.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.4201 -271.5387 -184.1523 9.5136 88.7708 31.3789

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