GENERAL INFO

Title: 5TS_(TS5-6)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Ortuño, Manuel
Formula: C17H32LiNO3Si
Calculation type: Single point Structure
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: -1244.22858649 Eh
Zero-point correction 0.469787 Eh
Thermal correction to Energy 0.498684 Eh
Thermal correction to Enthalpy 0.499628 Eh
Thermal correction to Gibbs Free Energy 0.411108 Eh
Sum of electronic and zero-point Energies -1243.758799 Eh
Sum of electronic and thermal Energies -1243.729903 Eh
Sum of electronic and thermal Enthalpies -1243.728959 Eh
Sum of electronic and thermal Free Energies -1243.817479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1198 -2.7102 -3.2785 4.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6895 -141.4116 -144.9036 10.3037 -1.9318 2.4766

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