GENERAL INFO

Title: /Silanes SiMe2PhH-opt-thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321086
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C8H12Si
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -601.491144197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0499 0.1329 -0.8504 0.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4608 -56.3735 -66.1995 0.4670 -0.5518 -0.7162

JOB |

Energies

Energy Value Units
SCF Done: -601.491144197 Eh
Zero-point correction 0.175236 Eh
Thermal correction to Energy 0.185435 Eh
Thermal correction to Enthalpy 0.186379 Eh
Thermal correction to Gibbs Free Energy 0.138271 Eh
Sum of electronic and zero-point Energies -601.315908 Eh
Sum of electronic and thermal Energies -601.305709 Eh
Sum of electronic and thermal Enthalpies -601.304765 Eh
Sum of electronic and thermal Free Energies -601.352873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0499 0.1329 -0.8504 0.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4608 -56.3735 -66.1995 0.4670 -0.5518 -0.7162

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