GENERAL INFO

Title: I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446279
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H46CuF6N3O
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: -3803.42951213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5181 4.2516 -2.0890 11.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.4269 -270.2514 -273.3502 4.9498 41.7101 10.5957

JOB |

Energies

Energy Value Units
SCF Done: -3803.42951213 Eh
Zero-point correction 0.754102 Eh
Thermal correction to Energy 0.802494 Eh
Thermal correction to Enthalpy 0.803438 Eh
Thermal correction to Gibbs Free Energy 0.669595 Eh
Sum of electronic and zero-point Energies -3802.675410 Eh
Sum of electronic and thermal Energies -3802.627018 Eh
Sum of electronic and thermal Enthalpies -3802.626074 Eh
Sum of electronic and thermal Free Energies -3802.759917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5181 4.2516 -2.0890 11.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.4270 -270.2514 -273.3502 4.9497 41.7101 10.5957

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