GENERAL INFO

Title: 25_IntIi-C_NiCu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60028
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: -6284.74913882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5705 -4.2764 -1.0973 6.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-581.9248 -644.6660 -631.0304 15.3073 -1.6929 -2.8455

JOB |

Energies

Energy Value Units
SCF Done: -6284.74913882 Eh
Zero-point correction 1.695217 Eh
Thermal correction to Energy 1.802983 Eh
Thermal correction to Enthalpy 1.803927 Eh
Thermal correction to Gibbs Free Energy 1.541143 Eh
Sum of electronic and zero-point Energies -6283.053922 Eh
Sum of electronic and thermal Energies -6282.946156 Eh
Sum of electronic and thermal Enthalpies -6282.945212 Eh
Sum of electronic and thermal Free Energies -6283.207996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5705 -4.2764 -1.0973 6.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-581.9249 -644.6660 -631.0304 15.3073 -1.6930 -2.8455

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