GENERAL INFO

Title: /enone 1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271403
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: -1826.97578153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1553 0.6478 -0.1083 0.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.0480 -182.3410 -203.7776 6.1217 10.1690 -12.9590

JOB |

Energies

Energy Value Units
SCF Done: -1826.97578153 Eh
Zero-point correction 0.577195 Eh
Thermal correction to Energy 0.615632 Eh
Thermal correction to Enthalpy 0.616576 Eh
Thermal correction to Gibbs Free Energy 0.505266 Eh
Sum of electronic and zero-point Energies -1826.398586 Eh
Sum of electronic and thermal Energies -1826.360150 Eh
Sum of electronic and thermal Enthalpies -1826.359206 Eh
Sum of electronic and thermal Free Energies -1826.470516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1553 0.6478 -0.1083 0.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.0482 -182.3410 -203.7776 6.1217 10.1690 -12.9591

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