GENERAL INFO

Title: /enamine TS3c_DCM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271417
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: -1885.67808734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8082 6.0959 2.9545 7.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9531 -189.8332 -224.2304 -10.1126 -1.7547 -4.5162

JOB |

Energies

Energy Value Units
SCF Done: -1885.67808734 Eh
Zero-point correction 0.648940 Eh
Thermal correction to Energy 0.687473 Eh
Thermal correction to Enthalpy 0.688417 Eh
Thermal correction to Gibbs Free Energy 0.575679 Eh
Sum of electronic and zero-point Energies -1885.029147 Eh
Sum of electronic and thermal Energies -1884.990615 Eh
Sum of electronic and thermal Enthalpies -1884.989670 Eh
Sum of electronic and thermal Free Energies -1885.102408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8082 6.0959 2.9545 7.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9532 -189.8332 -224.2304 -10.1126 -1.7547 -4.5162

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