GENERAL INFO

Title: 6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21607
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: -1244.28978604 Eh
Zero-point correction 0.476512 Eh
Thermal correction to Energy 0.505468 Eh
Thermal correction to Enthalpy 0.506412 Eh
Thermal correction to Gibbs Free Energy 0.418194 Eh
Sum of electronic and zero-point Energies -1243.813274 Eh
Sum of electronic and thermal Energies -1243.784318 Eh
Sum of electronic and thermal Enthalpies -1243.783374 Eh
Sum of electronic and thermal Free Energies -1243.871592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6468 -5.9358 0.0739 8.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2644 -152.3816 -137.6662 14.5577 -7.2718 12.0671

Report data Creative Commons License
This HTML file Creative Commons License