GENERAL INFO

Title: I4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446389
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C32H47CuN2O
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: -3073.62517159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9367 3.1366 6.4474 9.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3398 -217.1595 -173.4120 -2.7337 37.0603 2.4102

JOB |

Energies

Energy Value Units
SCF Done: -3073.62517159 Eh
Zero-point correction 0.725168 Eh
Thermal correction to Energy 0.765952 Eh
Thermal correction to Enthalpy 0.766896 Eh
Thermal correction to Gibbs Free Energy 0.648295 Eh
Sum of electronic and zero-point Energies -3072.900004 Eh
Sum of electronic and thermal Energies -3072.859220 Eh
Sum of electronic and thermal Enthalpies -3072.858276 Eh
Sum of electronic and thermal Free Energies -3072.976876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9367 3.1366 6.4474 9.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3398 -217.1595 -173.4118 -2.7337 37.0603 2.4102

Report data Creative Commons License
This HTML file Creative Commons License