GENERAL INFO

Title: CuHHSB_im_H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69107
Program: Gaussian 16 AM64L-G16RevA.03
Author: Pisanu, Federico
Formula: C23H20CuN2O7
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

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: -1722.07604322 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6482 1.4821 -5.5074 6.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1089 -170.6705 -192.7571 -44.9844 2.7319 -0.0868

JOB |

Energies

Energy Value Units
SCF Done: -1722.07604322 Eh
Zero-point correction 0.399007 Eh
Thermal correction to Energy 0.429061 Eh
Thermal correction to Enthalpy 0.430005 Eh
Thermal correction to Gibbs Free Energy 0.335725 Eh
Sum of electronic and zero-point Energies -1721.677037 Eh
Sum of electronic and thermal Energies -1721.646982 Eh
Sum of electronic and thermal Enthalpies -1721.646038 Eh
Sum of electronic and thermal Free Energies -1721.740318 Eh

Spin

S^2

S**2 before annihilation = 0.7528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6482 1.4821 -5.5074 6.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1089 -170.6705 -192.7571 -44.9844 2.7319 -0.0868

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