GENERAL INFO

Title: TMS-opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215761
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C4H12Si
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 Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -449.139317213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0003 -0.0007 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2393 -41.2398 -41.2391 -0.0013 0.0007 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -449.139317213 Eh
Zero-point correction 0.148824 Eh
Thermal correction to Energy 0.158248 Eh
Thermal correction to Enthalpy 0.159192 Eh
Thermal correction to Gibbs Free Energy 0.115961 Eh
Sum of electronic and zero-point Energies -448.990493 Eh
Sum of electronic and thermal Energies -448.981069 Eh
Sum of electronic and thermal Enthalpies -448.980125 Eh
Sum of electronic and thermal Free Energies -449.023357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0003 -0.0007 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2393 -41.2398 -41.2391 -0.0013 0.0007 0.0021

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