GENERAL INFO

Title: /Geom_Opt_SI_Additional ²TS_s17
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79406
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C22H32ClN2NiO5PK3
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: -4116.01490224 Eh

Spin

S^2

S**2 before annihilation = 1.0983

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5516 13.5316 -1.0538 13.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4090 -213.6141 -244.3005 44.3908 39.7408 4.2864

JOB |

Energies

Energy Value Units
SCF Done: -4116.01490224 Eh
Zero-point correction 0.519052 Eh
Thermal correction to Energy 0.559925 Eh
Thermal correction to Enthalpy 0.560869 Eh
Thermal correction to Gibbs Free Energy 0.439771 Eh
Sum of electronic and zero-point Energies -4115.495850 Eh
Sum of electronic and thermal Energies -4115.454977 Eh
Sum of electronic and thermal Enthalpies -4115.454033 Eh
Sum of electronic and thermal Free Energies -4115.575131 Eh

Spin

S^2

S**2 before annihilation = 1.0983

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5516 13.5316 -1.0538 13.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4090 -213.6141 -244.3005 44.3908 39.7408 4.2864

Report data Creative Commons License
This HTML file Creative Commons License