GENERAL INFO

Title: /enone INT1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271401
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C24H36O8Si
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: -1826.96239879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4859 4.1233 1.2104 4.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0882 -173.1652 -207.6377 7.1818 14.2066 5.3167

JOB |

Energies

Energy Value Units
SCF Done: -1826.96239879 Eh
Zero-point correction 0.576657 Eh
Thermal correction to Energy 0.614940 Eh
Thermal correction to Enthalpy 0.615885 Eh
Thermal correction to Gibbs Free Energy 0.506348 Eh
Sum of electronic and zero-point Energies -1826.385742 Eh
Sum of electronic and thermal Energies -1826.347458 Eh
Sum of electronic and thermal Enthalpies -1826.346514 Eh
Sum of electronic and thermal Free Energies -1826.456051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4859 4.1233 1.2104 4.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0882 -173.1652 -207.6378 7.1818 14.2066 5.3167

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