GENERAL INFO

Title: I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446374
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C35H46CuF4N3O
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3641.75825261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3893 5.8931 4.3147 11.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8498 -270.8397 -286.6311 1.9841 42.1954 -2.3445

JOB |

Energies

Energy Value Units
SCF Done: -3641.75825261 Eh
Zero-point correction 0.752899 Eh
Thermal correction to Energy 0.800129 Eh
Thermal correction to Enthalpy 0.801074 Eh
Thermal correction to Gibbs Free Energy 0.671241 Eh
Sum of electronic and zero-point Energies -3641.005354 Eh
Sum of electronic and thermal Energies -3640.958123 Eh
Sum of electronic and thermal Enthalpies -3640.957179 Eh
Sum of electronic and thermal Free Energies -3641.087012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3893 5.8931 4.3147 11.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8497 -270.8397 -286.6312 1.9841 42.1954 -2.3446

Report data Creative Commons License
This HTML file Creative Commons License