GENERAL INFO

Title: 1_enolate19.log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501384
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soisaeng, Nutthakarn
Formula: C30H36NO6Si
Calculation type: Geometry optimization Minimum
Method(s): m062x thf - Grimme-D3
Temperature 195.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1959.96371462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9863 -3.5273 4.9917 9.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.7196 -235.0914 -238.7191 8.0298 -15.8424 0.8735

JOB |

Energies

Energy Value Units
SCF Done: -1959.96371462 Eh
Zero-point correction 0.611895 Eh
Thermal correction to Energy 0.629973 Eh
Thermal correction to Enthalpy 0.630591 Eh
Thermal correction to Gibbs Free Energy 0.573858 Eh
Sum of electronic and zero-point Energies -1959.351820 Eh
Sum of electronic and thermal Energies -1959.333741 Eh
Sum of electronic and thermal Enthalpies -1959.333123 Eh
Sum of electronic and thermal Free Energies -1959.389856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9863 -3.5273 4.9917 9.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.7196 -235.0914 -238.7191 8.0298 -15.8423 0.8735

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