GENERAL INFO

Title: 13_Int5-C_R_NiCu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60041
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: -5980.39388096 Eh
Zero-point correction 1.621371 Eh
Thermal correction to Energy 1.723119 Eh
Thermal correction to Enthalpy 1.724063 Eh
Thermal correction to Gibbs Free Energy 1.477239 Eh
Sum of electronic and zero-point Energies -5978.772510 Eh
Sum of electronic and thermal Energies -5978.670762 Eh
Sum of electronic and thermal Enthalpies -5978.669818 Eh
Sum of electronic and thermal Free Energies -5978.916642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3997 1.4214 -0.6901 10.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-500.9625 -615.7854 -627.0201 0.3337 10.3934 2.4246

Report data Creative Commons License
This HTML file Creative Commons License