GENERAL INFO

Title: 06_Int1-C_Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60052
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: -3084.08953117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6745 1.7393 4.4698 5.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.0653 -313.9233 -311.1905 -1.0287 1.1628 6.0473

JOB |

Energies

Energy Value Units
SCF Done: -3084.08953117 Eh
Zero-point correction 0.877232 Eh
Thermal correction to Energy 0.931143 Eh
Thermal correction to Enthalpy 0.932087 Eh
Thermal correction to Gibbs Free Energy 0.786339 Eh
Sum of electronic and zero-point Energies -3083.212299 Eh
Sum of electronic and thermal Energies -3083.158388 Eh
Sum of electronic and thermal Enthalpies -3083.157444 Eh
Sum of electronic and thermal Free Energies -3083.303192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6745 1.7393 4.4698 5.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.0653 -313.9232 -311.1904 -1.0287 1.1628 6.0473

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