GENERAL INFO

Title: /Geom_Opt ²TS3ᴛʜꜰ
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79438
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C28H36ClN2NiO
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 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: -1904.76227239 Eh

Spin

S^2

S**2 before annihilation = 0.7535

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6435 10.7037 2.3297 15.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1028 -211.8077 -206.2752 29.7649 8.7679 -10.5385

JOB |

Energies

Energy Value Units
SCF Done: -1904.76227239 Eh
Zero-point correction 0.584844 Eh
Thermal correction to Energy 0.618929 Eh
Thermal correction to Enthalpy 0.619874 Eh
Thermal correction to Gibbs Free Energy 0.516031 Eh
Sum of electronic and zero-point Energies -1904.177428 Eh
Sum of electronic and thermal Energies -1904.143343 Eh
Sum of electronic and thermal Enthalpies -1904.142399 Eh
Sum of electronic and thermal Free Energies -1904.246241 Eh

Spin

S^2

S**2 before annihilation = 0.7535

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6435 10.7037 2.3297 15.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1028 -211.8078 -206.2753 29.7649 8.7679 -10.5385

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