GENERAL INFO

Title: I3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446452
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C39H56BCuF4N2
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: -3695.19530144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4077 5.2356 5.5831 12.9192

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.1186 -275.9591 -246.4887 15.0723 82.9508 33.5739

JOB |

Energies

Energy Value Units
SCF Done: -3695.19530144 Eh
Zero-point correction 0.886452 Eh
Thermal correction to Energy 0.935771 Eh
Thermal correction to Enthalpy 0.936715 Eh
Thermal correction to Gibbs Free Energy 0.802884 Eh
Sum of electronic and zero-point Energies -3694.308850 Eh
Sum of electronic and thermal Energies -3694.259531 Eh
Sum of electronic and thermal Enthalpies -3694.258587 Eh
Sum of electronic and thermal Free Energies -3694.392418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4077 5.2356 5.5831 12.9192

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.1187 -275.9590 -246.4887 15.0723 82.9508 33.5739

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