GENERAL INFO

Title: /model TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248777
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C18H30O3Si
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: -1218.70420486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4373 2.6717 0.5834 3.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3898 -135.3524 -143.9781 3.8256 -0.8506 -0.8109

JOB |

Energies

Energy Value Units
SCF Done: -1218.70420486 Eh
Zero-point correction 0.452399 Eh
Thermal correction to Energy 0.477380 Eh
Thermal correction to Enthalpy 0.478325 Eh
Thermal correction to Gibbs Free Energy 0.399124 Eh
Sum of electronic and zero-point Energies -1218.251806 Eh
Sum of electronic and thermal Energies -1218.226824 Eh
Sum of electronic and thermal Enthalpies -1218.225880 Eh
Sum of electronic and thermal Free Energies -1218.305081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4373 2.6717 0.5834 3.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3898 -135.3524 -143.9781 3.8256 -0.8506 -0.8109

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