GENERAL INFO

Title: /Geom_Opt_SI_Additional ¹TS_s14
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79413
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C28H37ClN2NiO5PK3
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: -4347.72138235 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0070 10.0372 -4.8231 14.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.5634 -241.5906 -256.9360 -28.2383 -0.3012 20.3357

JOB |

Energies

Energy Value Units
SCF Done: -4347.72138235 Eh
Zero-point correction 0.611687 Eh
Thermal correction to Energy 0.657110 Eh
Thermal correction to Enthalpy 0.658054 Eh
Thermal correction to Gibbs Free Energy 0.531830 Eh
Sum of electronic and zero-point Energies -4347.109695 Eh
Sum of electronic and thermal Energies -4347.064273 Eh
Sum of electronic and thermal Enthalpies -4347.063329 Eh
Sum of electronic and thermal Free Energies -4347.189552 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0070 10.0372 -4.8231 14.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.5633 -241.5905 -256.9360 -28.2383 -0.3012 20.3356

Report data Creative Commons License
This HTML file Creative Commons License