GENERAL INFO

Title: 27_Int2i-C_NiCu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60026
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C109H89CuFeN2NiO6P3
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

JOB |

Energies

Energy Value Units
SCF Done: -6284.76098909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5534 -0.8410 -2.7471 3.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-508.5387 -630.9421 -661.1039 -0.3057 5.5901 -9.7784

JOB |

Energies

Energy Value Units
SCF Done: -6284.76098909 Eh
Zero-point correction 1.692185 Eh
Thermal correction to Energy 1.800624 Eh
Thermal correction to Enthalpy 1.801568 Eh
Thermal correction to Gibbs Free Energy 1.539075 Eh
Sum of electronic and zero-point Energies -6283.068804 Eh
Sum of electronic and thermal Energies -6282.960365 Eh
Sum of electronic and thermal Enthalpies -6282.959421 Eh
Sum of electronic and thermal Free Energies -6283.221914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5534 -0.8410 -2.7471 3.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-508.5387 -630.9421 -661.1039 -0.3058 5.5900 -9.7783

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