GENERAL INFO

Title: Silane
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Ortuño, Manuel
Formula: C3H10O2Si
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: -560.202592598 Eh
Zero-point correction 0.132524 Eh
Thermal correction to Energy 0.142033 Eh
Thermal correction to Enthalpy 0.142978 Eh
Thermal correction to Gibbs Free Energy 0.098039 Eh
Sum of electronic and zero-point Energies -560.070069 Eh
Sum of electronic and thermal Energies -560.060559 Eh
Sum of electronic and thermal Enthalpies -560.059615 Eh
Sum of electronic and thermal Free Energies -560.104554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3425 -0.3633 -0.9273 1.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9771 -42.8975 -47.6430 2.0154 -3.1012 3.2328

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