GENERAL INFO

Title: /enamine TS1c_DCM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271413
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1885.68234827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1500 -0.2311 -1.8875 3.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5579 -217.3220 -191.2780 16.6232 20.5779 4.2473

JOB |

Energies

Energy Value Units
SCF Done: -1885.68234827 Eh
Zero-point correction 0.648442 Eh
Thermal correction to Energy 0.687589 Eh
Thermal correction to Enthalpy 0.688533 Eh
Thermal correction to Gibbs Free Energy 0.574244 Eh
Sum of electronic and zero-point Energies -1885.033907 Eh
Sum of electronic and thermal Energies -1884.994759 Eh
Sum of electronic and thermal Enthalpies -1884.993815 Eh
Sum of electronic and thermal Free Energies -1885.108104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1500 -0.2311 -1.8875 3.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5580 -217.3220 -191.2780 16.6232 20.5779 4.2473

Report data Creative Commons License
This HTML file Creative Commons License