GENERAL INFO

Title: /Silanes SiMeOTMS2-opt-thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321085
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C7H22O2Si3
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: -1299.04677998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7880 -0.7252 2.7897 2.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8820 -94.9065 -100.3918 -1.5920 0.7183 1.6712

JOB |

Energies

Energy Value Units
SCF Done: -1299.04677998 Eh
Zero-point correction 0.281298 Eh
Thermal correction to Energy 0.302163 Eh
Thermal correction to Enthalpy 0.303107 Eh
Thermal correction to Gibbs Free Energy 0.232831 Eh
Sum of electronic and zero-point Energies -1298.765482 Eh
Sum of electronic and thermal Energies -1298.744617 Eh
Sum of electronic and thermal Enthalpies -1298.743673 Eh
Sum of electronic and thermal Free Energies -1298.813949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7880 -0.7252 2.7897 2.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8820 -94.9065 -100.3918 -1.5920 0.7183 1.6712

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