GENERAL INFO

Title: 40_Int1_A_kOi_Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60020
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: -3084.09152815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3522 1.0865 3.6806 3.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.3772 -319.4996 -311.0793 15.3808 -9.5874 -3.4785

JOB |

Energies

Energy Value Units
SCF Done: -3084.09152815 Eh
Zero-point correction 0.877995 Eh
Thermal correction to Energy 0.930765 Eh
Thermal correction to Enthalpy 0.931709 Eh
Thermal correction to Gibbs Free Energy 0.790204 Eh
Sum of electronic and zero-point Energies -3083.213533 Eh
Sum of electronic and thermal Energies -3083.160763 Eh
Sum of electronic and thermal Enthalpies -3083.159819 Eh
Sum of electronic and thermal Free Energies -3083.301324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3522 1.0865 3.6806 3.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.3772 -319.4996 -311.0794 15.3808 -9.5874 -3.4785

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