GENERAL INFO

Title: /Redox LCu2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C21H22CuN2O2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 2

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: -1269.34149095 Eh

Spin

S^2

S**2 before annihilation = 0.7524

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3767 52.3216 72.7944 89.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4617 179.5630 454.6853 27.8155 23.6025 395.8528

JOB |

Energies

Energy Value Units
SCF Done: -1269.34149095 Eh
Zero-point correction 0.397043 Eh
Thermal correction to Energy 0.419358 Eh
Thermal correction to Enthalpy 0.420302 Eh
Thermal correction to Gibbs Free Energy 0.344466 Eh
Sum of electronic and zero-point Energies -1268.944448 Eh
Sum of electronic and thermal Energies -1268.922133 Eh
Sum of electronic and thermal Enthalpies -1268.921189 Eh
Sum of electronic and thermal Free Energies -1268.997025 Eh

Spin

S^2

S**2 before annihilation = 0.7524

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3767 52.3216 72.7944 89.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4617 179.5631 454.6853 27.8155 23.6025 395.8528

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