GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/3a 3a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23563
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C18H27NO2Si
Calculation type: Geometry optimization Minimum
Method(s): wb97xd - 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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -1196.50698265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2724 3.5693 0.8235 4.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7633 -138.4013 -143.4181 -9.1327 0.0476 2.7822

JOB |

Energies

Energy Value Units
SCF Done: -1196.50698265 Eh
Zero-point correction 0.419056 Eh
Thermal correction to Energy 0.444833 Eh
Thermal correction to Enthalpy 0.445777 Eh
Thermal correction to Gibbs Free Energy 0.363165 Eh
Sum of electronic and zero-point Energies -1196.087927 Eh
Sum of electronic and thermal Energies -1196.062150 Eh
Sum of electronic and thermal Enthalpies -1196.061206 Eh
Sum of electronic and thermal Free Energies -1196.143817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2724 3.5693 0.8235 4.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7633 -138.4013 -143.4181 -9.1327 0.0476 2.7822

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