GENERAL INFO

Title: 08_TS45-C_Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60050
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: -3387.93449257 Eh
Zero-point correction 0.926501 Eh
Thermal correction to Energy 0.986884 Eh
Thermal correction to Enthalpy 0.987829 Eh
Thermal correction to Gibbs Free Energy 0.825706 Eh
Sum of electronic and zero-point Energies -3387.007991 Eh
Sum of electronic and thermal Energies -3386.947608 Eh
Sum of electronic and thermal Enthalpies -3386.946664 Eh
Sum of electronic and thermal Free Energies -3387.108786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7422 -2.7810 -5.9118 10.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.7267 -370.5293 -381.1171 24.0920 24.8601 -5.2933

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