GENERAL INFO

Title: I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446428
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C35H51CuF2N2O2
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: -3465.46857427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8709 3.4047 1.9329 11.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7919 -251.5687 -244.8598 6.4908 48.5506 9.3621

JOB |

Energies

Energy Value Units
SCF Done: -3465.46857427 Eh
Zero-point correction 0.802366 Eh
Thermal correction to Energy 0.849112 Eh
Thermal correction to Enthalpy 0.850057 Eh
Thermal correction to Gibbs Free Energy 0.720034 Eh
Sum of electronic and zero-point Energies -3464.666208 Eh
Sum of electronic and thermal Energies -3464.619462 Eh
Sum of electronic and thermal Enthalpies -3464.618518 Eh
Sum of electronic and thermal Free Energies -3464.748540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8709 3.4047 1.9329 11.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7918 -251.5687 -244.8598 6.4908 48.5506 9.3620

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