GENERAL INFO

Title: 17_TS45-A_Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60036
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C56H50CuFeN2O6P
Calculation type: Geometry optimization Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

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: -3387.92594825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6400 4.9500 -2.2087 14.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.4873 -378.7758 -370.8141 -24.7359 12.0303 4.0890

JOB |

Energies

Energy Value Units
SCF Done: -3387.92594825 Eh
Zero-point correction 0.926315 Eh
Thermal correction to Energy 0.986823 Eh
Thermal correction to Enthalpy 0.987767 Eh
Thermal correction to Gibbs Free Energy 0.825242 Eh
Sum of electronic and zero-point Energies -3386.999633 Eh
Sum of electronic and thermal Energies -3386.939126 Eh
Sum of electronic and thermal Enthalpies -3386.938182 Eh
Sum of electronic and thermal Free Energies -3387.100707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6400 4.9500 -2.2087 14.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.4873 -378.7758 -370.8142 -24.7358 12.0304 4.0890

Report data Creative Commons License
This HTML file Creative Commons License