GENERAL INFO

Title: /Geom_Opt_SI_Additional ¹TS_s1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79433
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 1

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: -1905.33998265 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.9198 13.0182 5.5077 22.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3004 -219.9536 -209.6815 -34.9293 -13.1883 -18.2680

JOB |

Energies

Energy Value Units
SCF Done: -1905.33998265 Eh
Zero-point correction 0.594265 Eh
Thermal correction to Energy 0.628241 Eh
Thermal correction to Enthalpy 0.629186 Eh
Thermal correction to Gibbs Free Energy 0.528157 Eh
Sum of electronic and zero-point Energies -1904.745718 Eh
Sum of electronic and thermal Energies -1904.711741 Eh
Sum of electronic and thermal Enthalpies -1904.710797 Eh
Sum of electronic and thermal Free Energies -1904.811825 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.9198 13.0182 5.5077 22.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3004 -219.9537 -209.6815 -34.9294 -13.1883 -18.2680

Report data Creative Commons License
This HTML file Creative Commons License