GENERAL INFO

Title: ts_1b-2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 24 H 40 Cs 1 F 1 N 2 O 3 Si 2
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: -1971.96726912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1559 -25.7402 28.1072 41.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8000 -304.4330 -354.0506 29.5293 -67.1684 102.7826

JOB |

Energies

Energy Value Units
SCF Done: -1971.96726912 Eh
Zero-point correction 0.589275 Eh
Thermal correction to Energy 0.631852 Eh
Thermal correction to Enthalpy 0.632796 Eh
Thermal correction to Gibbs Free Energy 0.514494 Eh
Sum of electronic and zero-point Energies -1971.377994 Eh
Sum of electronic and thermal Energies -1971.335417 Eh
Sum of electronic and thermal Enthalpies -1971.334473 Eh
Sum of electronic and thermal Free Energies -1971.452775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2626 -25.8368 28.1796 41.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2684 -305.0299 -354.5197 29.4155 -66.9240 103.4133

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