GENERAL INFO

Title: /enamine TS1c_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271414
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
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: -1885.67584349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0820 -0.2504 -1.6258 3.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7414 -217.9571 -194.6423 16.8264 17.8075 4.2548

JOB |

Energies

Energy Value Units
SCF Done: -1885.67584349 Eh
Zero-point correction 0.649848 Eh
Thermal correction to Energy 0.688841 Eh
Thermal correction to Enthalpy 0.689785 Eh
Thermal correction to Gibbs Free Energy 0.577125 Eh
Sum of electronic and zero-point Energies -1885.025995 Eh
Sum of electronic and thermal Energies -1884.987003 Eh
Sum of electronic and thermal Enthalpies -1884.986059 Eh
Sum of electronic and thermal Free Energies -1885.098719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0820 -0.2503 -1.6258 3.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7414 -217.9572 -194.6423 16.8264 17.8075 4.2548

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