GENERAL INFO

Title: 14_TS56-C_R_NiCu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60039
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C107H85CuFeN2NiO3P3
Calculation type: Geometry optimization Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -5980.38386009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9785 1.2097 0.4604 5.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-482.0584 -626.8778 -622.4253 5.1586 5.6250 -2.5125

JOB |

Energies

Energy Value Units
SCF Done: -5980.38386009 Eh
Zero-point correction 1.620210 Eh
Thermal correction to Energy 1.721710 Eh
Thermal correction to Enthalpy 1.722654 Eh
Thermal correction to Gibbs Free Energy 1.474290 Eh
Sum of electronic and zero-point Energies -5978.763650 Eh
Sum of electronic and thermal Energies -5978.662151 Eh
Sum of electronic and thermal Enthalpies -5978.661206 Eh
Sum of electronic and thermal Free Energies -5978.909570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9784 1.2098 0.4603 5.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-482.0579 -626.8774 -622.4249 5.1588 5.6255 -2.5120

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