GENERAL INFO

Title: 22_Int6-A_R_NiCu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60031
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C107H85CuFeN2NiO3P3
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -5980.39003374 Eh
Zero-point correction 1.621281 Eh
Thermal correction to Energy 1.723271 Eh
Thermal correction to Enthalpy 1.724216 Eh
Thermal correction to Gibbs Free Energy 1.475505 Eh
Sum of electronic and zero-point Energies -5978.768753 Eh
Sum of electronic and thermal Energies -5978.666762 Eh
Sum of electronic and thermal Enthalpies -5978.665818 Eh
Sum of electronic and thermal Free Energies -5978.914529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6084 -3.8667 -1.0778 11.3424

Quadrupole moment

XX YY ZZ XY XZ YZ
-518.8397 -615.6378 -631.8398 -5.5667 -9.4942 11.9752

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