GENERAL INFO

Title: sime_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66929
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -409.373448840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2339 -1.2930 -6.6929 7.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5912 -46.7880 -55.2668 2.4257 4.4405 -2.5721

JOB |

Energies

Energy Value Units
SCF Done: -409.373448840 Eh
Zero-point correction 0.107409 Eh
Thermal correction to Energy 0.114714 Eh
Thermal correction to Enthalpy 0.115658 Eh
Thermal correction to Gibbs Free Energy 0.077514 Eh
Sum of electronic and zero-point Energies -409.266039 Eh
Sum of electronic and thermal Energies -409.258735 Eh
Sum of electronic and thermal Enthalpies -409.257791 Eh
Sum of electronic and thermal Free Energies -409.295935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2339 -1.2930 -6.6929 7.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5912 -46.7880 -55.2668 2.4257 4.4405 -2.5721

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