GENERAL INFO

Title: /Geom_Opt_SI_Additional ³TS_s10_c1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79421
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C28H37ClN2NiO5PK3
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -4347.73334401 Eh

Spin

S^2

S**2 before annihilation = 2.0066

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5508 -6.5400 4.2810 17.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.5276 -286.5248 -245.9646 -46.9769 9.9172 -5.6166

JOB |

Energies

Energy Value Units
SCF Done: -4347.73334401 Eh
Zero-point correction 0.610845 Eh
Thermal correction to Energy 0.656853 Eh
Thermal correction to Enthalpy 0.657797 Eh
Thermal correction to Gibbs Free Energy 0.527508 Eh
Sum of electronic and zero-point Energies -4347.122499 Eh
Sum of electronic and thermal Energies -4347.076491 Eh
Sum of electronic and thermal Enthalpies -4347.075547 Eh
Sum of electronic and thermal Free Energies -4347.205836 Eh

Spin

S^2

S**2 before annihilation = 2.0066

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5508 -6.5400 4.2810 17.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.5276 -286.5248 -245.9646 -46.9769 9.9173 -5.6166

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