GENERAL INFO

Title: /enone 2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248774
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: -1826.95671352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1370 2.5170 1.6056 3.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3614 -171.1925 -216.7928 -7.0738 11.8944 -0.3936

JOB |

Energies

Energy Value Units
SCF Done: -1826.95671352 Eh
Zero-point correction 0.582378 Eh
Thermal correction to Energy 0.619294 Eh
Thermal correction to Enthalpy 0.620238 Eh
Thermal correction to Gibbs Free Energy 0.511015 Eh
Sum of electronic and zero-point Energies -1826.374335 Eh
Sum of electronic and thermal Energies -1826.337419 Eh
Sum of electronic and thermal Enthalpies -1826.336475 Eh
Sum of electronic and thermal Free Energies -1826.445699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1370 2.5170 1.6056 3.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3613 -171.1925 -216.7928 -7.0738 11.8944 -0.3936

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