GENERAL INFO

Title: ts_7b-8b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 28 H 45 Cs 2 F 1 N 4 O 7 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: -2268.15969311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8526 -16.9046 24.5851 30.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.6196 -354.6729 -383.5128 44.4661 -84.6112 38.5869

JOB |

Energies

Energy Value Units
SCF Done: -2268.15969311 Eh
Zero-point correction 0.701016 Eh
Thermal correction to Energy 0.754547 Eh
Thermal correction to Enthalpy 0.755492 Eh
Thermal correction to Gibbs Free Energy 0.613545 Eh
Sum of electronic and zero-point Energies -2267.458677 Eh
Sum of electronic and thermal Energies -2267.405146 Eh
Sum of electronic and thermal Enthalpies -2267.404201 Eh
Sum of electronic and thermal Free Energies -2267.546148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4956 -17.9078 28.4864 34.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.1101 -360.4722 -396.4758 30.8369 -92.8834 56.4654

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