GENERAL INFO

Title: 09_Int5-C_Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60049
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C56H50CuFeN2O6P
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3387.94235858 Eh
Zero-point correction 0.930920 Eh
Thermal correction to Energy 0.991765 Eh
Thermal correction to Enthalpy 0.992709 Eh
Thermal correction to Gibbs Free Energy 0.830283 Eh
Sum of electronic and zero-point Energies -3387.011439 Eh
Sum of electronic and thermal Energies -3386.950593 Eh
Sum of electronic and thermal Enthalpies -3386.949649 Eh
Sum of electronic and thermal Free Energies -3387.112075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1338 -0.7126 -5.3968 7.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-381.1656 -370.3848 -383.1887 11.3465 17.3447 0.9005

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