GENERAL INFO

Title: 31_Int1ii-A_NiCu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60048
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: -6284.75372935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8964 -5.2051 0.8856 9.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-544.4557 -645.7512 -656.7705 4.8870 4.4197 -6.6001

JOB |

Energies

Energy Value Units
SCF Done: -6284.75372935 Eh
Zero-point correction 1.695890 Eh
Thermal correction to Energy 1.803204 Eh
Thermal correction to Enthalpy 1.804148 Eh
Thermal correction to Gibbs Free Energy 1.545788 Eh
Sum of electronic and zero-point Energies -6283.057839 Eh
Sum of electronic and thermal Energies -6282.950526 Eh
Sum of electronic and thermal Enthalpies -6282.949582 Eh
Sum of electronic and thermal Free Energies -6283.207942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8964 -5.2051 0.8856 9.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-544.4559 -645.7513 -656.7705 4.8870 4.4198 -6.6001

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