GENERAL INFO

Title: 11_TS56-C_S_NiCu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60045
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C107H85CuFeN2NiO3P3
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: -5980.39671785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2611 -1.7536 -1.5820 4.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-538.5674 -605.4014 -634.4577 0.4421 -7.6641 -5.8137

JOB |

Energies

Energy Value Units
SCF Done: -5980.39671785 Eh
Zero-point correction 1.621297 Eh
Thermal correction to Energy 1.722242 Eh
Thermal correction to Enthalpy 1.723187 Eh
Thermal correction to Gibbs Free Energy 1.479765 Eh
Sum of electronic and zero-point Energies -5978.775420 Eh
Sum of electronic and thermal Energies -5978.674475 Eh
Sum of electronic and thermal Enthalpies -5978.673531 Eh
Sum of electronic and thermal Free Energies -5978.916953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2611 -1.7536 -1.5820 4.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-538.5671 -605.4012 -634.4575 0.4422 -7.6642 -5.8137

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