GENERAL INFO

Title: /NLE Cu2_heterocoupled
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C42H44CuN4O4
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: -2342.93860176 Eh

Spin

S^2

S**2 before annihilation = 0.7525

Dipole moment (Debye)

Dipole moment

X Y Z Total
34.7455 45.7987 96.9773 112.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5141 -1.0311 750.0489 165.0836 341.0371 462.6170

JOB |

Energies

Energy Value Units
SCF Done: -2342.93860176 Eh
Zero-point correction 0.794311 Eh
Thermal correction to Energy 0.838943 Eh
Thermal correction to Enthalpy 0.839887 Eh
Thermal correction to Gibbs Free Energy 0.716269 Eh
Sum of electronic and zero-point Energies -2342.144291 Eh
Sum of electronic and thermal Energies -2342.099659 Eh
Sum of electronic and thermal Enthalpies -2342.098715 Eh
Sum of electronic and thermal Free Energies -2342.222333 Eh

Spin

S^2

S**2 before annihilation = 0.7525

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
34.7455 45.7987 96.9773 112.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5141 -1.0311 750.0489 165.0836 341.0371 462.6170

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