GENERAL INFO

Title: 1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 18 H 26 O 1 Si 2
Calculation type: Geometry optimization Minimum
Method(s): RB97D - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1355.30019457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7993 -1.6662 -0.4811 1.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5355 -146.4433 -141.8422 5.6382 6.2381 3.7030

JOB |

Energies

Energy Value Units
SCF Done: -1355.30019457 Eh
Zero-point correction 0.378726 Eh
Thermal correction to Energy 0.404947 Eh
Thermal correction to Enthalpy 0.405891 Eh
Thermal correction to Gibbs Free Energy 0.319995 Eh
Sum of electronic and zero-point Energies -1354.921469 Eh
Sum of electronic and thermal Energies -1354.895248 Eh
Sum of electronic and thermal Enthalpies -1354.894303 Eh
Sum of electronic and thermal Free Energies -1354.980200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7993 -1.6662 -0.4811 1.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5355 -146.4433 -141.8422 5.6382 6.2381 3.7030

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