GENERAL INFO

Title: CuHIN_am_H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69109
Program: Gaussian 16 AM64L-G16RevA.03
Author: Pisanu, Federico
Formula: C22H20CuN3O7
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: 1 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1738.57510149 Eh

Spin

S^2

S**2 before annihilation = 0.7524

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8659 -2.5817 -5.6560 11.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2319 -172.5806 -185.5892 -47.1916 -3.7294 -0.8008

JOB |

Energies

Energy Value Units
SCF Done: -1738.57510149 Eh
Zero-point correction 0.401056 Eh
Thermal correction to Energy 0.431203 Eh
Thermal correction to Enthalpy 0.432147 Eh
Thermal correction to Gibbs Free Energy 0.337744 Eh
Sum of electronic and zero-point Energies -1738.174045 Eh
Sum of electronic and thermal Energies -1738.143899 Eh
Sum of electronic and thermal Enthalpies -1738.142955 Eh
Sum of electronic and thermal Free Energies -1738.237357 Eh

Spin

S^2

S**2 before annihilation = 0.7524

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8659 -2.5817 -5.6560 11.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2319 -172.5806 -185.5892 -47.1916 -3.7293 -0.8008

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