GENERAL INFO

Title: /Geom_Opt_SI_Additional ²TS_s7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79426
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C22H32ClN2NiO
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: -1673.69621704 Eh

Spin

S^2

S**2 before annihilation = 0.7783

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1266 11.8230 8.4898 17.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0585 -179.8078 -193.6372 -30.1953 -17.2854 -23.1525

JOB |

Energies

Energy Value Units
SCF Done: -1673.69621704 Eh
Zero-point correction 0.502141 Eh
Thermal correction to Energy 0.531185 Eh
Thermal correction to Enthalpy 0.532130 Eh
Thermal correction to Gibbs Free Energy 0.440645 Eh
Sum of electronic and zero-point Energies -1673.194077 Eh
Sum of electronic and thermal Energies -1673.165032 Eh
Sum of electronic and thermal Enthalpies -1673.164087 Eh
Sum of electronic and thermal Free Energies -1673.255572 Eh

Spin

S^2

S**2 before annihilation = 0.7783

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1266 11.8230 8.4898 17.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0585 -179.8078 -193.6372 -30.1953 -17.2854 -23.1525

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