GENERAL INFO

Title: /enamine 1c_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271406
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: -1885.69798603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2075 0.4471 1.0832 8.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5783 -204.4946 -205.8775 1.7666 -7.1430 5.4610

JOB |

Energies

Energy Value Units
SCF Done: -1885.69798603 Eh
Zero-point correction 0.649979 Eh
Thermal correction to Energy 0.690055 Eh
Thermal correction to Enthalpy 0.690999 Eh
Thermal correction to Gibbs Free Energy 0.575695 Eh
Sum of electronic and zero-point Energies -1885.048007 Eh
Sum of electronic and thermal Energies -1885.007932 Eh
Sum of electronic and thermal Enthalpies -1885.006987 Eh
Sum of electronic and thermal Free Energies -1885.122291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2075 0.4470 1.0833 8.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5784 -204.4946 -205.8776 1.7667 -7.1431 5.4610

Report data Creative Commons License
This HTML file Creative Commons License