GENERAL INFO

Title: /Geom_Opt_SI_Additional ³TS_s13
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79417
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C40H61ClN2NiO8PK3
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 3

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: -5045.21623302 Eh

Spin

S^2

S**2 before annihilation = 2.0069

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1411 -10.9997 12.7700 17.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.2433 -394.1092 -362.3294 45.1177 -10.8192 41.4021

JOB |

Energies

Energy Value Units
SCF Done: -5045.21623302 Eh
Zero-point correction 0.967016 Eh
Thermal correction to Energy 1.033190 Eh
Thermal correction to Enthalpy 1.034134 Eh
Thermal correction to Gibbs Free Energy 0.855190 Eh
Sum of electronic and zero-point Energies -5044.249217 Eh
Sum of electronic and thermal Energies -5044.183043 Eh
Sum of electronic and thermal Enthalpies -5044.182099 Eh
Sum of electronic and thermal Free Energies -5044.361043 Eh

Spin

S^2

S**2 before annihilation = 2.0069

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1411 -10.9997 12.7700 17.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.2433 -394.1092 -362.3294 45.1177 -10.8192 41.4021

Report data Creative Commons License
This HTML file Creative Commons License