GENERAL INFO

Title: /Geom_Opt_SI_Additional ³TS_s12
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79419
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: -4347.71974858 Eh

Spin

S^2

S**2 before annihilation = 2.0082

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7090 -4.5162 1.5578 12.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2451 -279.4770 -268.8311 -10.2247 2.0688 -12.5283

JOB |

Energies

Energy Value Units
SCF Done: -4347.71974858 Eh
Zero-point correction 0.610370 Eh
Thermal correction to Energy 0.656773 Eh
Thermal correction to Enthalpy 0.657717 Eh
Thermal correction to Gibbs Free Energy 0.523696 Eh
Sum of electronic and zero-point Energies -4347.109379 Eh
Sum of electronic and thermal Energies -4347.062975 Eh
Sum of electronic and thermal Enthalpies -4347.062031 Eh
Sum of electronic and thermal Free Energies -4347.196053 Eh

Spin

S^2

S**2 before annihilation = 2.0082

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7090 -4.5162 1.5578 12.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2451 -279.4770 -268.8311 -10.2247 2.0688 -12.5283

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