GENERAL INFO

Title: /mechanism_and_profile/I0 I0-AR-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C32H30CuN2O5
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: -1919.20906959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3349 58.1487 15.1643 61.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9116 477.5090 -155.1483 154.9064 63.5741 230.0112

JOB |

Energies

Energy Value Units
SCF Done: -1919.20906960 Eh
Zero-point correction 0.562780 Eh
Thermal correction to Energy 0.598181 Eh
Thermal correction to Enthalpy 0.599125 Eh
Thermal correction to Gibbs Free Energy 0.493243 Eh
Sum of electronic and zero-point Energies -1918.646290 Eh
Sum of electronic and thermal Energies -1918.610888 Eh
Sum of electronic and thermal Enthalpies -1918.609944 Eh
Sum of electronic and thermal Free Energies -1918.715827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3349 58.1487 15.1643 61.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9116 477.5093 -155.1483 154.9064 63.5741 230.0112

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