GENERAL INFO

Title: 35_TS34ii-A_NiCu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60040
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: -6284.73313747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1756 -0.8726 1.5867 7.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-460.8010 -650.2824 -663.9164 0.1796 1.1546 -8.8281

JOB |

Energies

Energy Value Units
SCF Done: -6284.73313747 Eh
Zero-point correction 1.686933 Eh
Thermal correction to Energy 1.794869 Eh
Thermal correction to Enthalpy 1.795813 Eh
Thermal correction to Gibbs Free Energy 1.534587 Eh
Sum of electronic and zero-point Energies -6283.046205 Eh
Sum of electronic and thermal Energies -6282.938269 Eh
Sum of electronic and thermal Enthalpies -6282.937325 Eh
Sum of electronic and thermal Free Energies -6283.198550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1756 -0.8726 1.5867 7.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-460.8007 -650.2822 -663.9162 0.1796 1.1546 -8.8281

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