GENERAL INFO

Title: 12_Int6-C_S_NiCu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60043
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: -5980.43860459 Eh
Zero-point correction 1.625579 Eh
Thermal correction to Energy 1.726214 Eh
Thermal correction to Enthalpy 1.727158 Eh
Thermal correction to Gibbs Free Energy 1.483070 Eh
Sum of electronic and zero-point Energies -5978.813026 Eh
Sum of electronic and thermal Energies -5978.712390 Eh
Sum of electronic and thermal Enthalpies -5978.711446 Eh
Sum of electronic and thermal Free Energies -5978.955535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5209 -1.0771 -0.8482 5.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-551.4917 -606.9342 -622.9468 7.7852 2.3185 3.0555

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