GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion10 10_anion_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275191
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C19H34NO2Si2
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1526.71017826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2110 1.9660 1.0475 3.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6158 -188.8951 -177.2920 15.2706 0.6577 2.2479

JOB |

Energies

Energy Value Units
SCF Done: -1526.71017826 Eh
Zero-point correction 0.482305 Eh
Thermal correction to Energy 0.513993 Eh
Thermal correction to Enthalpy 0.514937 Eh
Thermal correction to Gibbs Free Energy 0.422558 Eh
Sum of electronic and zero-point Energies -1526.227873 Eh
Sum of electronic and thermal Energies -1526.196185 Eh
Sum of electronic and thermal Enthalpies -1526.195241 Eh
Sum of electronic and thermal Free Energies -1526.287620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2110 1.9660 1.0475 3.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6158 -188.8951 -177.2920 15.2706 0.6577 2.2479

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