GENERAL INFO

Title: /model TSA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248781
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: -1218.69354335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3178 0.0321 0.5511 7.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8244 -140.9410 -143.8906 4.2748 -2.0722 -1.3644

JOB |

Energies

Energy Value Units
SCF Done: -1218.69354335 Eh
Zero-point correction 0.453253 Eh
Thermal correction to Energy 0.477547 Eh
Thermal correction to Enthalpy 0.478491 Eh
Thermal correction to Gibbs Free Energy 0.402495 Eh
Sum of electronic and zero-point Energies -1218.240291 Eh
Sum of electronic and thermal Energies -1218.215996 Eh
Sum of electronic and thermal Enthalpies -1218.215052 Eh
Sum of electronic and thermal Free Energies -1218.291048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3178 0.0321 0.5511 7.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8244 -140.9410 -143.8906 4.2748 -2.0722 -1.3644

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