GENERAL INFO

Title: 4_zs-zr-ts2Na.log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501399
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soisaeng, Nutthakarn
Formula: C30H36NO6SiNa
Calculation type: Geometry optimization TS
Method(s): m062x - Grimme-D3
Temperature 195.150 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

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Energies

Energy Value Units
SCF Done: -2122.18117413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0205 -0.9590 5.4286 5.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.7727 -211.8482 -221.2667 -1.0357 -11.6686 -14.7274

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Energies

Energy Value Units
SCF Done: -2122.18117413 Eh
Zero-point correction 0.613558 Eh
Thermal correction to Energy 0.631626 Eh
Thermal correction to Enthalpy 0.632244 Eh
Thermal correction to Gibbs Free Energy 0.577377 Eh
Sum of electronic and zero-point Energies -2121.567616 Eh
Sum of electronic and thermal Energies -2121.549549 Eh
Sum of electronic and thermal Enthalpies -2121.548931 Eh
Sum of electronic and thermal Free Energies -2121.603797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0205 -0.9590 5.4286 5.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.7726 -211.8482 -221.2667 -1.0357 -11.6686 -14.7274

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