GENERAL INFO

Title: /enone TS2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248772
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C24H36O8Si
Calculation type: Geometry optimization TS
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: -1826.89583749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4791 2.8048 -0.8022 3.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8573 -174.6850 -210.6117 -5.9275 13.1290 -4.3635

JOB |

Energies

Energy Value Units
SCF Done: -1826.89583749 Eh
Zero-point correction 0.578834 Eh
Thermal correction to Energy 0.616070 Eh
Thermal correction to Enthalpy 0.617015 Eh
Thermal correction to Gibbs Free Energy 0.509029 Eh
Sum of electronic and zero-point Energies -1826.317003 Eh
Sum of electronic and thermal Energies -1826.279767 Eh
Sum of electronic and thermal Enthalpies -1826.278823 Eh
Sum of electronic and thermal Free Energies -1826.386809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4791 2.8048 -0.8022 3.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8573 -174.6850 -210.6117 -5.9275 13.1290 -4.3635

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