GENERAL INFO

Title: Si_migration_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501403
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soisaeng, Nutthakarn
Formula: C30H36NO6Si
Calculation type: Geometry optimization TS
Method(s): m062x - Grimme-D3
Temperature 195.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 -1 1 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: -1959.89026090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0721 0.6819 9.2498 12.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.3194 -239.8436 -236.4328 23.3236 -13.7089 3.3180

JOB |

Energies

Energy Value Units
SCF Done: -1959.89026090 Eh
Zero-point correction 0.614233 Eh
Thermal correction to Energy 0.631416 Eh
Thermal correction to Enthalpy 0.632034 Eh
Thermal correction to Gibbs Free Energy 0.577550 Eh
Sum of electronic and zero-point Energies -1959.276028 Eh
Sum of electronic and thermal Energies -1959.258845 Eh
Sum of electronic and thermal Enthalpies -1959.258227 Eh
Sum of electronic and thermal Free Energies -1959.312711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0721 0.6819 9.2498 12.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.3194 -239.8437 -236.4329 23.3236 -13.7089 3.3180

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