GENERAL INFO

Title: /Geom_Opt_SI_Additional ¹TS_s3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79431
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: 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: -1905.34075696 Eh

Spin

S^2

S**2 before annihilation = 2.0128

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5076 8.3339 2.1899 15.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7392 -201.0795 -213.8080 -23.8006 -10.6712 -11.1818

JOB |

Energies

Energy Value Units
SCF Done: -1905.34075696 Eh
Zero-point correction 0.592271 Eh
Thermal correction to Energy 0.627056 Eh
Thermal correction to Enthalpy 0.628000 Eh
Thermal correction to Gibbs Free Energy 0.523352 Eh
Sum of electronic and zero-point Energies -1904.748486 Eh
Sum of electronic and thermal Energies -1904.713701 Eh
Sum of electronic and thermal Enthalpies -1904.712757 Eh
Sum of electronic and thermal Free Energies -1904.817405 Eh

Spin

S^2

S**2 before annihilation = 2.0128

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5076 8.3339 2.1899 15.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7393 -201.0795 -213.8080 -23.8006 -10.6712 -11.1818

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