GENERAL INFO

Title: 7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Ortuño, Manuel
Formula: C20H42LiNO5Si2
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: -1804.51167009 Eh
Zero-point correction 0.611458 Eh
Thermal correction to Energy 0.650719 Eh
Thermal correction to Enthalpy 0.651664 Eh
Thermal correction to Gibbs Free Energy 0.541381 Eh
Sum of electronic and zero-point Energies -1803.900212 Eh
Sum of electronic and thermal Energies -1803.860951 Eh
Sum of electronic and thermal Enthalpies -1803.860006 Eh
Sum of electronic and thermal Free Energies -1803.970289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1138 -5.0694 -6.5446 8.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9863 -173.7525 -185.0162 -1.4514 -12.9451 2.4124

Report data Creative Commons License
This HTML file Creative Commons License