GENERAL INFO

Title: CuHIN_am_AcO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69108
Program: Gaussian 16 AM64L-G16RevA.03
Author: Pisanu, Federico
Formula: C24H21CuN3O8
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: -1890.78523384 Eh

Spin

S^2

S**2 before annihilation = 0.7524

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3780 7.7991 -0.5529 15.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3368 -208.4981 -215.3387 20.3189 39.5776 3.4817

JOB |

Energies

Energy Value Units
SCF Done: -1890.78523384 Eh
Zero-point correction 0.426104 Eh
Thermal correction to Energy 0.459377 Eh
Thermal correction to Enthalpy 0.460321 Eh
Thermal correction to Gibbs Free Energy 0.356107 Eh
Sum of electronic and zero-point Energies -1890.359130 Eh
Sum of electronic and thermal Energies -1890.325857 Eh
Sum of electronic and thermal Enthalpies -1890.324913 Eh
Sum of electronic and thermal Free Energies -1890.429127 Eh

Spin

S^2

S**2 before annihilation = 0.7524

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3780 7.7991 -0.5529 15.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3368 -208.4981 -215.3387 20.3189 39.5776 3.4817

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