GENERAL INFO

Title: /1-phenylphospholane_oxide_+_H3SiPh_in_toluene T7a_HHO2SiPh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fianchini, Mauro
Formula: C16H21O3PSi
Calculation type: Single point Structure
Method(s): RM062X - Grimme-D3
Temperature 373.150 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 Toluene
Eps= 2.196300
Eps(inf)= 2.131890

JOB |

Energies

Energy Value Units
SCF Done: -1478.98566338 Eh
Zero-point correction 0.343192 Eh
Thermal correction to Energy 0.373894 Eh
Thermal correction to Enthalpy 0.375076 Eh
Thermal correction to Gibbs Free Energy 0.274366 Eh
Sum of electronic and zero-point Energies -1478.642471 Eh
Sum of electronic and thermal Energies -1478.611769 Eh
Sum of electronic and thermal Enthalpies -1478.610587 Eh
Sum of electronic and thermal Free Energies -1478.711297 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4829 2.7309 -0.5753 9.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1083 -124.6811 -142.3456 7.2166 -3.6146 3.9579

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