GENERAL INFO

Title: /Geom_Opt TS3_c1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79458
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: -1904.76314495 Eh

Spin

S^2

S**2 before annihilation = 0.8364

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7003 -0.9275 -11.1391 14.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6892 -169.7830 -238.9819 -6.9874 -16.6424 -0.8896

JOB |

Energies

Energy Value Units
SCF Done: -1904.76314495 Eh
Zero-point correction 0.585267 Eh
Thermal correction to Energy 0.619149 Eh
Thermal correction to Enthalpy 0.620094 Eh
Thermal correction to Gibbs Free Energy 0.517319 Eh
Sum of electronic and zero-point Energies -1904.177878 Eh
Sum of electronic and thermal Energies -1904.143996 Eh
Sum of electronic and thermal Enthalpies -1904.143051 Eh
Sum of electronic and thermal Free Energies -1904.245826 Eh

Spin

S^2

S**2 before annihilation = 0.8364

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7003 -0.9275 -11.1391 14.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6892 -169.7830 -238.9819 -6.9874 -16.6424 -0.8896

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