GENERAL INFO

Title: /Redox LCu1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C21H22CuN2O2
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: -1269.55539272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8511 25.6764 34.7491 43.2458

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8228 8.3422 134.7653 10.6783 2.1237 181.1745

JOB |

Energies

Energy Value Units
SCF Done: -1269.55539272 Eh
Zero-point correction 0.394986 Eh
Thermal correction to Energy 0.418140 Eh
Thermal correction to Enthalpy 0.419084 Eh
Thermal correction to Gibbs Free Energy 0.339845 Eh
Sum of electronic and zero-point Energies -1269.160407 Eh
Sum of electronic and thermal Energies -1269.137253 Eh
Sum of electronic and thermal Enthalpies -1269.136309 Eh
Sum of electronic and thermal Free Energies -1269.215548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8511 25.6764 34.7491 43.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8229 8.3424 134.7653 10.6783 2.1237 181.1747

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