GENERAL INFO

Title: 39_Int1_A_Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60021
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C54H47CuFeN2O3P
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: 1 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: -3084.09023849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2275 2.2333 4.2344 4.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.6149 -314.6979 -314.6271 8.8630 9.0233 1.2715

JOB |

Energies

Energy Value Units
SCF Done: -3084.09023849 Eh
Zero-point correction 0.876723 Eh
Thermal correction to Energy 0.930934 Eh
Thermal correction to Enthalpy 0.931879 Eh
Thermal correction to Gibbs Free Energy 0.783699 Eh
Sum of electronic and zero-point Energies -3083.213516 Eh
Sum of electronic and thermal Energies -3083.159304 Eh
Sum of electronic and thermal Enthalpies -3083.158360 Eh
Sum of electronic and thermal Free Energies -3083.306539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2275 2.2333 4.2344 4.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.6149 -314.6979 -314.6271 8.8630 9.0233 1.2715

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