GENERAL INFO

Title: 33_Int2ii-A_NiCu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60044
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: -6284.73664580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4723 -10.1745 -1.8902 10.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-490.5643 -656.7976 -660.0209 0.0692 2.9698 -23.2391

JOB |

Energies

Energy Value Units
SCF Done: -6284.73664580 Eh
Zero-point correction 1.693947 Eh
Thermal correction to Energy 1.802310 Eh
Thermal correction to Enthalpy 1.803254 Eh
Thermal correction to Gibbs Free Energy 1.541197 Eh
Sum of electronic and zero-point Energies -6283.042699 Eh
Sum of electronic and thermal Energies -6282.934336 Eh
Sum of electronic and thermal Enthalpies -6282.933392 Eh
Sum of electronic and thermal Free Energies -6283.195448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4723 -10.1745 -1.8902 10.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-490.5644 -656.7976 -660.0210 0.0692 2.9698 -23.2391

Report data Creative Commons License
This HTML file Creative Commons License