GENERAL INFO

Title: /Si-H_vibrations Silane
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248607
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C3H10O3Si
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
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
Atomic radii UFF
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -635.636500314 Eh
Zero-point correction 0.136610 Eh
Thermal correction to Energy 0.147773 Eh
Thermal correction to Enthalpy 0.148717 Eh
Thermal correction to Gibbs Free Energy 0.097645 Eh
Sum of electronic and zero-point Energies -635.499890 Eh
Sum of electronic and thermal Energies -635.488727 Eh
Sum of electronic and thermal Enthalpies -635.487783 Eh
Sum of electronic and thermal Free Energies -635.538855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4057 1.8363 -0.9441 2.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7105 -47.3053 -51.0626 -0.1509 -2.1431 3.9389

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