GENERAL INFO

Title: /Silanes SiH2Ph2-opt-thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321088
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C12H12Si
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: -753.842470194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1597 -1.2163 0.2832 1.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9176 -80.4319 -81.2641 -3.7291 -0.7011 1.9528

JOB |

Energies

Energy Value Units
SCF Done: -753.842470194 Eh
Zero-point correction 0.201169 Eh
Thermal correction to Energy 0.212553 Eh
Thermal correction to Enthalpy 0.213497 Eh
Thermal correction to Gibbs Free Energy 0.161439 Eh
Sum of electronic and zero-point Energies -753.641301 Eh
Sum of electronic and thermal Energies -753.629917 Eh
Sum of electronic and thermal Enthalpies -753.628973 Eh
Sum of electronic and thermal Free Energies -753.681031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1597 -1.2163 0.2832 1.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9176 -80.4319 -81.2641 -3.7291 -0.7011 1.9528

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