GENERAL INFO

Title: ch3hcooo-sime3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67000
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H13O3Si
Calculation type: Geometry optimization TS
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: -713.643422080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9637 2.3795 -3.2316 4.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5647 -85.9937 -76.6603 13.5613 -10.9746 6.4981

JOB |

Energies

Energy Value Units
SCF Done: -713.643422080 Eh
Zero-point correction 0.169920 Eh
Thermal correction to Energy 0.184721 Eh
Thermal correction to Enthalpy 0.185665 Eh
Thermal correction to Gibbs Free Energy 0.125530 Eh
Sum of electronic and zero-point Energies -713.473502 Eh
Sum of electronic and thermal Energies -713.458701 Eh
Sum of electronic and thermal Enthalpies -713.457757 Eh
Sum of electronic and thermal Free Energies -713.517892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9637 2.3795 -3.2316 4.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5647 -85.9937 -76.6603 13.5613 -10.9746 6.4981

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