GENERAL INFO

Title: /Redox LCu1A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C32H29CuN2O5
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: 0 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: -1918.73698598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6687 4.4241 -12.1601 14.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.3775 -102.7295 -341.4779 -30.4699 -80.9121 -108.3396

JOB |

Energies

Energy Value Units
SCF Done: -1918.73698598 Eh
Zero-point correction 0.549932 Eh
Thermal correction to Energy 0.585734 Eh
Thermal correction to Enthalpy 0.586678 Eh
Thermal correction to Gibbs Free Energy 0.478257 Eh
Sum of electronic and zero-point Energies -1918.187054 Eh
Sum of electronic and thermal Energies -1918.151252 Eh
Sum of electronic and thermal Enthalpies -1918.150308 Eh
Sum of electronic and thermal Free Energies -1918.258729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6687 4.4241 -12.1601 14.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.3775 -102.7297 -341.4780 -30.4699 -80.9121 -108.3397

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