GENERAL INFO

Title: Reactant_Silyl_enol_ether
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293545
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C8H18O2Si
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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

JOB |

Energies

Energy Value Units
SCF Done: -755.076227481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6221 0.4973 0.0273 1.6968

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7669 -71.6025 -78.2598 0.3472 -1.7285 -2.5490

JOB |

Energies

Energy Value Units
SCF Done: -755.076227481 Eh
Zero-point correction 0.247345 Eh
Thermal correction to Energy 0.263919 Eh
Thermal correction to Enthalpy 0.264864 Eh
Thermal correction to Gibbs Free Energy 0.203659 Eh
Sum of electronic and zero-point Energies -754.828883 Eh
Sum of electronic and thermal Energies -754.812308 Eh
Sum of electronic and thermal Enthalpies -754.811364 Eh
Sum of electronic and thermal Free Energies -754.872568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6221 0.4973 0.0273 1.6968

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7669 -71.6025 -78.2598 0.3472 -1.7285 -2.5490

Report data Creative Commons License
This HTML file Creative Commons License