GENERAL INFO

Title: 36_Int4ii-A_NiCu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60024
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: -6284.73605515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9538 -0.2435 2.0069 10.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-466.0327 -651.5091 -665.9936 4.6785 -0.5791 -8.0990

JOB |

Energies

Energy Value Units
SCF Done: -6284.73605515 Eh
Zero-point correction 1.690717 Eh
Thermal correction to Energy 1.799179 Eh
Thermal correction to Enthalpy 1.800124 Eh
Thermal correction to Gibbs Free Energy 1.537480 Eh
Sum of electronic and zero-point Energies -6283.045338 Eh
Sum of electronic and thermal Energies -6282.936876 Eh
Sum of electronic and thermal Enthalpies -6282.935932 Eh
Sum of electronic and thermal Free Energies -6283.198575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9538 -0.2435 2.0069 10.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-466.0325 -651.5089 -665.9935 4.6785 -0.5790 -8.0990

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