GENERAL INFO

Title: /mechanism_and_profile/I6 I6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C40H49CuN3O5
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: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -2290.28905916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5806 2.4869 -3.9743 6.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.7583 -200.8300 -256.0767 24.0872 -1.9949 -2.9768

JOB |

Energies

Energy Value Units
SCF Done: -2290.28905916 Eh
Zero-point correction 0.826318 Eh
Thermal correction to Energy 0.876910 Eh
Thermal correction to Enthalpy 0.877855 Eh
Thermal correction to Gibbs Free Energy 0.738382 Eh
Sum of electronic and zero-point Energies -2289.462741 Eh
Sum of electronic and thermal Energies -2289.412149 Eh
Sum of electronic and thermal Enthalpies -2289.411204 Eh
Sum of electronic and thermal Free Energies -2289.550677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5806 2.4869 -3.9743 6.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.7583 -200.8301 -256.0767 24.0872 -1.9949 -2.9768

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