GENERAL INFO

Title: 6TS_(TS6-9)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Ortuño, Manuel
Formula: C17H32LiNO3Si
Calculation type: Single point TS
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1244.25955430 Eh
Zero-point correction 0.476750 Eh
Thermal correction to Energy 0.504351 Eh
Thermal correction to Enthalpy 0.505295 Eh
Thermal correction to Gibbs Free Energy 0.421135 Eh
Sum of electronic and zero-point Energies -1243.782804 Eh
Sum of electronic and thermal Energies -1243.755204 Eh
Sum of electronic and thermal Enthalpies -1243.754259 Eh
Sum of electronic and thermal Free Energies -1243.838419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9810 -3.1540 -2.0946 5.4940

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9501 -143.6513 -137.6867 5.2951 -8.5878 3.7232

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