GENERAL INFO

Title: 3TS_(TS3-4)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21612
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: -1244.21090875 Eh
Zero-point correction 0.470571 Eh
Thermal correction to Energy 0.499686 Eh
Thermal correction to Enthalpy 0.500631 Eh
Thermal correction to Gibbs Free Energy 0.410925 Eh
Sum of electronic and zero-point Energies -1243.740337 Eh
Sum of electronic and thermal Energies -1243.711222 Eh
Sum of electronic and thermal Enthalpies -1243.710278 Eh
Sum of electronic and thermal Free Energies -1243.799984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3574 -7.3539 -0.6635 9.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7281 -142.5831 -143.4354 -6.1393 -3.9354 -5.8294

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