GENERAL INFO

Title: 2_ss-rr-ts1Na.log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501396
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

JOB |

Energies

Energy Value Units
SCF Done: -2122.18216138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1929 1.0429 -1.4306 1.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3474 -221.9299 -216.4555 1.0598 -13.4882 1.6674

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Energies

Energy Value Units
SCF Done: -2122.18216138 Eh
Zero-point correction 0.613132 Eh
Thermal correction to Energy 0.631418 Eh
Thermal correction to Enthalpy 0.632036 Eh
Thermal correction to Gibbs Free Energy 0.576348 Eh
Sum of electronic and zero-point Energies -2121.569029 Eh
Sum of electronic and thermal Energies -2121.550744 Eh
Sum of electronic and thermal Enthalpies -2121.550126 Eh
Sum of electronic and thermal Free Energies -2121.605813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1929 1.0429 -1.4306 1.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3475 -221.9299 -216.4555 1.0598 -13.4882 1.6675

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