GENERAL INFO

Title: ts_3a-4a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 15 H 17 O 1 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: -946.177445572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.4869 -13.2096 5.4589 24.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9022 -158.4902 -134.0548 60.1927 -19.7320 24.4871

JOB |

Energies

Energy Value Units
SCF Done: -946.177445572 Eh
Zero-point correction 0.265393 Eh
Thermal correction to Energy 0.282799 Eh
Thermal correction to Enthalpy 0.283743 Eh
Thermal correction to Gibbs Free Energy 0.218797 Eh
Sum of electronic and zero-point Energies -945.912052 Eh
Sum of electronic and thermal Energies -945.894647 Eh
Sum of electronic and thermal Enthalpies -945.893703 Eh
Sum of electronic and thermal Free Energies -945.958649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.4869 -13.2096 5.4589 24.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9022 -158.4902 -134.0548 60.1927 -19.7320 24.4871

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