GENERAL INFO

Title: /Silanes SiH3Ph-opt-thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321087
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C6H8Si
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: -522.848920899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1698 -0.0008 -0.0077 1.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2382 -44.2599 -53.2545 0.0010 -0.0903 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -522.848920899 Eh
Zero-point correction 0.116228 Eh
Thermal correction to Energy 0.123206 Eh
Thermal correction to Enthalpy 0.124150 Eh
Thermal correction to Gibbs Free Energy 0.084327 Eh
Sum of electronic and zero-point Energies -522.732693 Eh
Sum of electronic and thermal Energies -522.725715 Eh
Sum of electronic and thermal Enthalpies -522.724771 Eh
Sum of electronic and thermal Free Energies -522.764594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1698 -0.0008 -0.0077 1.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2382 -44.2599 -53.2545 0.0010 -0.0903 -0.0001

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