GENERAL INFO

Title: Fig8TS2o_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478941
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C26H41NO7Si
Calculation type: Geometry optimization TS
Method(s): RM062X - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1885.66743411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4702 -4.6261 0.3265 5.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6643 -196.1267 -221.2316 -9.9331 4.3921 6.4576

JOB |

Energies

Energy Value Units
SCF Done: -1885.66743411 Eh
Zero-point correction 0.649387 Eh
Thermal correction to Energy 0.688329 Eh
Thermal correction to Enthalpy 0.689274 Eh
Thermal correction to Gibbs Free Energy 0.576486 Eh
Sum of electronic and zero-point Energies -1885.018047 Eh
Sum of electronic and thermal Energies -1884.979105 Eh
Sum of electronic and thermal Enthalpies -1884.978161 Eh
Sum of electronic and thermal Free Energies -1885.090948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4702 -4.6261 0.3265 5.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6643 -196.1267 -221.2316 -9.9331 4.3922 6.4576

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