GENERAL INFO

Title: 32_TS12ii-A_NiCu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60046
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C109H89CuFeN2NiO6P3
Calculation type: Geometry optimization TS
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: -6284.71844569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0368 -11.4772 -4.3612 12.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-502.0897 -670.0874 -668.9784 2.6542 3.2961 -34.0655

JOB |

Energies

Energy Value Units
SCF Done: -6284.71844569 Eh
Zero-point correction 1.692977 Eh
Thermal correction to Energy 1.800344 Eh
Thermal correction to Enthalpy 1.801288 Eh
Thermal correction to Gibbs Free Energy 1.542539 Eh
Sum of electronic and zero-point Energies -6283.025469 Eh
Sum of electronic and thermal Energies -6282.918102 Eh
Sum of electronic and thermal Enthalpies -6282.917158 Eh
Sum of electronic and thermal Free Energies -6283.175907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0368 -11.4772 -4.3612 12.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-502.0894 -670.0871 -668.9780 2.6543 3.2962 -34.0654

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