GENERAL INFO

Title: /enone 1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248775
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C24H36O8Si
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1826.92580124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1231 0.5875 -0.1318 0.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3043 -182.2439 -204.0500 6.1807 9.9812 -12.8744

JOB |

Energies

Energy Value Units
SCF Done: -1826.92580124 Eh
Zero-point correction 0.579425 Eh
Thermal correction to Energy 0.617855 Eh
Thermal correction to Enthalpy 0.618799 Eh
Thermal correction to Gibbs Free Energy 0.507341 Eh
Sum of electronic and zero-point Energies -1826.346376 Eh
Sum of electronic and thermal Energies -1826.307947 Eh
Sum of electronic and thermal Enthalpies -1826.307002 Eh
Sum of electronic and thermal Free Energies -1826.418460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1231 0.5875 -0.1318 0.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3043 -182.2439 -204.0500 6.1806 9.9812 -12.8744

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