GENERAL INFO

Title: 29_TS34i-C_NiCu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60059
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: -6284.74358678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7052 -0.7014 1.1617 7.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-500.2810 -630.1380 -665.7633 2.8520 3.0146 -10.0422

JOB |

Energies

Energy Value Units
SCF Done: -6284.74358678 Eh
Zero-point correction 1.687223 Eh
Thermal correction to Energy 1.794880 Eh
Thermal correction to Enthalpy 1.795824 Eh
Thermal correction to Gibbs Free Energy 1.535600 Eh
Sum of electronic and zero-point Energies -6283.056364 Eh
Sum of electronic and thermal Energies -6282.948707 Eh
Sum of electronic and thermal Enthalpies -6282.947762 Eh
Sum of electronic and thermal Free Energies -6283.207987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7052 -0.7013 1.1617 7.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-500.2808 -630.1378 -665.7632 2.8520 3.0147 -10.0422

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