GENERAL INFO

Title: 07_Int4-C_Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60051
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: -3387.94619062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3970 -4.3664 -6.4789 15.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-388.7559 -367.4828 -385.8797 32.8674 37.5060 -12.3078

JOB |

Energies

Energy Value Units
SCF Done: -3387.94619062 Eh
Zero-point correction 0.932091 Eh
Thermal correction to Energy 0.992638 Eh
Thermal correction to Enthalpy 0.993582 Eh
Thermal correction to Gibbs Free Energy 0.831892 Eh
Sum of electronic and zero-point Energies -3387.014100 Eh
Sum of electronic and thermal Energies -3386.953553 Eh
Sum of electronic and thermal Enthalpies -3386.952609 Eh
Sum of electronic and thermal Free Energies -3387.114298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3970 -4.3664 -6.4789 15.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-388.7559 -367.4828 -385.8796 32.8674 37.5060 -12.3078

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