GENERAL INFO

Title: 18_TS5-A_Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60035
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C56H50CuFeN2O6P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -3387.93420263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2920 5.4052 -1.7190 10.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.6869 -384.5921 -376.6322 -18.0278 4.9743 3.7642

JOB |

Energies

Energy Value Units
SCF Done: -3387.93420263 Eh
Zero-point correction 0.930847 Eh
Thermal correction to Energy 0.991728 Eh
Thermal correction to Enthalpy 0.992672 Eh
Thermal correction to Gibbs Free Energy 0.830004 Eh
Sum of electronic and zero-point Energies -3387.003356 Eh
Sum of electronic and thermal Energies -3386.942475 Eh
Sum of electronic and thermal Enthalpies -3386.941531 Eh
Sum of electronic and thermal Free Energies -3387.104198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2920 5.4052 -1.7190 10.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.6869 -384.5922 -376.6322 -18.0278 4.9743 3.7642

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