GENERAL INFO

Title: /enamine 2c_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271408
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C26H41NO7Si
Calculation type: Geometry optimization Minimum
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: -1885.72526097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6400 2.4179 -3.3883 4.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5578 -197.0991 -225.8006 8.6008 10.4350 2.6361

JOB |

Energies

Energy Value Units
SCF Done: -1885.72526097 Eh
Zero-point correction 0.653712 Eh
Thermal correction to Energy 0.691759 Eh
Thermal correction to Enthalpy 0.692703 Eh
Thermal correction to Gibbs Free Energy 0.581746 Eh
Sum of electronic and zero-point Energies -1885.071549 Eh
Sum of electronic and thermal Energies -1885.033502 Eh
Sum of electronic and thermal Enthalpies -1885.032558 Eh
Sum of electronic and thermal Free Energies -1885.143515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6400 2.4179 -3.3883 4.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5578 -197.0990 -225.8006 8.6008 10.4351 2.6361

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