GENERAL INFO

Title: /Geom_Opt TS5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79443
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C24H29ClN2Ni
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: -1672.74118561 Eh

Spin

S^2

S**2 before annihilation = 0.8398

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5110 2.7917 1.1416 3.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3756 -135.9405 -169.3442 15.1778 0.8946 -3.8941

JOB |

Energies

Energy Value Units
SCF Done: -1672.74118561 Eh
Zero-point correction 0.478643 Eh
Thermal correction to Energy 0.506665 Eh
Thermal correction to Enthalpy 0.507609 Eh
Thermal correction to Gibbs Free Energy 0.418760 Eh
Sum of electronic and zero-point Energies -1672.262543 Eh
Sum of electronic and thermal Energies -1672.234521 Eh
Sum of electronic and thermal Enthalpies -1672.233577 Eh
Sum of electronic and thermal Free Energies -1672.322426 Eh

Spin

S^2

S**2 before annihilation = 0.8398

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5110 2.7917 1.1416 3.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3756 -135.9405 -169.3442 15.1778 0.8946 -3.8941

Report data Creative Commons License
This HTML file Creative Commons License