GENERAL INFO

Title: ts_5a-6a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 16 H 17 O 3 Si 1
Calculation type: Geometry optimization TS
Method(s): RB97D - Grimme-D2
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1134.67898759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4710 -15.0067 2.8882 19.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4131 -180.9286 -145.7099 -34.4316 12.7556 5.8852

JOB |

Energies

Energy Value Units
SCF Done: -1134.67898759 Eh
Zero-point correction 0.277655 Eh
Thermal correction to Energy 0.299081 Eh
Thermal correction to Enthalpy 0.300025 Eh
Thermal correction to Gibbs Free Energy 0.226269 Eh
Sum of electronic and zero-point Energies -1134.401333 Eh
Sum of electronic and thermal Energies -1134.379907 Eh
Sum of electronic and thermal Enthalpies -1134.378962 Eh
Sum of electronic and thermal Free Energies -1134.452718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4710 -15.0067 2.8882 19.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4131 -180.9286 -145.7099 -34.4316 12.7556 5.8852

Report data Creative Commons License
This HTML file Creative Commons License