GENERAL INFO

Title: /Geom_Opt_SI_Additional ²TS_s6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79427
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C28H37ClN2NiO
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: 1 2

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: -1905.16493468 Eh

Spin

S^2

S**2 before annihilation = 0.8294

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4836 4.0119 4.1926 6.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0520 -155.8946 -212.9393 -9.8890 -10.6275 -3.1828

JOB |

Energies

Energy Value Units
SCF Done: -1905.16493468 Eh
Zero-point correction 0.593055 Eh
Thermal correction to Energy 0.627065 Eh
Thermal correction to Enthalpy 0.628009 Eh
Thermal correction to Gibbs Free Energy 0.527406 Eh
Sum of electronic and zero-point Energies -1904.571879 Eh
Sum of electronic and thermal Energies -1904.537870 Eh
Sum of electronic and thermal Enthalpies -1904.536926 Eh
Sum of electronic and thermal Free Energies -1904.637529 Eh

Spin

S^2

S**2 before annihilation = 0.8294

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4836 4.0119 4.1926 6.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0520 -155.8946 -212.9393 -9.8890 -10.6275 -3.1828

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