GENERAL INFO

Title: sime_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67035
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H9Si
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -409.375412432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5545 -1.4736 -6.8290 7.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4976 -46.4879 -55.2556 2.5976 4.9573 -2.8627

JOB |

Energies

Energy Value Units
SCF Done: -409.375412432 Eh
Zero-point correction 0.107465 Eh
Thermal correction to Energy 0.114790 Eh
Thermal correction to Enthalpy 0.115734 Eh
Thermal correction to Gibbs Free Energy 0.077519 Eh
Sum of electronic and zero-point Energies -409.267948 Eh
Sum of electronic and thermal Energies -409.260623 Eh
Sum of electronic and thermal Enthalpies -409.259679 Eh
Sum of electronic and thermal Free Energies -409.297894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5545 -1.4736 -6.8290 7.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4976 -46.4879 -55.2556 2.5976 4.9573 -2.8627

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