GENERAL INFO

Title: ts_2b-3´b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2329
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: -1971.94892191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0841 -15.1166 19.8579 26.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6433 -262.0311 -297.4335 34.0693 -77.2300 45.3230

JOB |

Energies

Energy Value Units
SCF Done: -1971.94892191 Eh
Zero-point correction 0.586969 Eh
Thermal correction to Energy 0.630057 Eh
Thermal correction to Enthalpy 0.631002 Eh
Thermal correction to Gibbs Free Energy 0.510592 Eh
Sum of electronic and zero-point Energies -1971.361953 Eh
Sum of electronic and thermal Energies -1971.318865 Eh
Sum of electronic and thermal Enthalpies -1971.317920 Eh
Sum of electronic and thermal Free Energies -1971.438330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2761 -15.4989 19.6956 26.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0242 -261.5830 -292.1598 36.3521 -74.0514 40.1241

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