GENERAL INFO

Title: ts_3b-4b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 21 H 31 Cs 1 N 2 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: 0 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: -1462.91078359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0908 -12.2559 14.1484 19.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1074 -195.6558 -242.6665 23.1169 -74.0082 16.5478

JOB |

Energies

Energy Value Units
SCF Done: -1462.91078359 Eh
Zero-point correction 0.474401 Eh
Thermal correction to Energy 0.507484 Eh
Thermal correction to Enthalpy 0.508429 Eh
Thermal correction to Gibbs Free Energy 0.410420 Eh
Sum of electronic and zero-point Energies -1462.436382 Eh
Sum of electronic and thermal Energies -1462.403299 Eh
Sum of electronic and thermal Enthalpies -1462.402355 Eh
Sum of electronic and thermal Free Energies -1462.500364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4249 -10.6661 12.2228 16.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0105 -204.2574 -241.0860 16.8151 -66.1888 20.7254

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