GENERAL INFO

Title: /Redox LCu2AHFIP
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C35H30CuF6N2O6
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: 0 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: -2707.93197131 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2996 -11.4939 -5.2668 14.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.2958 -418.2761 -367.7237 35.4304 75.3540 -122.9013

JOB |

Energies

Energy Value Units
SCF Done: -2707.93197131 Eh
Zero-point correction 0.603507 Eh
Thermal correction to Energy 0.648687 Eh
Thermal correction to Enthalpy 0.649631 Eh
Thermal correction to Gibbs Free Energy 0.520406 Eh
Sum of electronic and zero-point Energies -2707.328464 Eh
Sum of electronic and thermal Energies -2707.283284 Eh
Sum of electronic and thermal Enthalpies -2707.282340 Eh
Sum of electronic and thermal Free Energies -2707.411566 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2996 -11.4939 -5.2668 14.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.2958 -418.2762 -367.7236 35.4304 75.3539 -122.9013

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