GENERAL INFO

Title: ts_5b-6b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 22 H 31 Cs 1 N 2 O 5 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: -1651.41234364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8932 -9.1846 11.5901 15.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2553 -263.3560 -231.8489 61.7989 -77.0856 11.5037

JOB |

Energies

Energy Value Units
SCF Done: -1651.41234364 Eh
Zero-point correction 0.486094 Eh
Thermal correction to Energy 0.523624 Eh
Thermal correction to Enthalpy 0.524568 Eh
Thermal correction to Gibbs Free Energy 0.415111 Eh
Sum of electronic and zero-point Energies -1650.926250 Eh
Sum of electronic and thermal Energies -1650.888720 Eh
Sum of electronic and thermal Enthalpies -1650.887776 Eh
Sum of electronic and thermal Free Energies -1650.997233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2937 -12.5669 7.4334 14.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2711 -280.1727 -209.3564 85.3288 -58.8770 11.7689

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