GENERAL INFO

Title: Me2PhSi
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C8H11Si
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -600.978411362 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1986 -0.3580 -0.8370 0.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7274 -54.4414 -60.5895 0.1652 -0.8558 0.7317

JOB |

Energies

Energy Value Units
SCF Done: -600.978411362 Eh
Zero-point correction 0.164352 Eh
Thermal correction to Energy 0.174467 Eh
Thermal correction to Enthalpy 0.175411 Eh
Thermal correction to Gibbs Free Energy 0.128209 Eh
Sum of electronic and zero-point Energies -600.814059 Eh
Sum of electronic and thermal Energies -600.803944 Eh
Sum of electronic and thermal Enthalpies -600.803000 Eh
Sum of electronic and thermal Free Energies -600.850203 Eh

Spin

S^2

S**2 before annihilation = 0.7542

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1986 -0.3580 -0.8370 0.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7274 -54.4414 -60.5895 0.1652 -0.8558 0.7317

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