GENERAL INFO

Title: /1s 1s_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305506
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C18H27NO6Si
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: -1497.26679336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9611 -1.0381 4.8078 6.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0613 -151.9375 -151.1496 22.8586 -7.0189 3.2144

JOB |

Energies

Energy Value Units
SCF Done: -1497.26679336 Eh
Zero-point correction 0.439363 Eh
Thermal correction to Energy 0.468138 Eh
Thermal correction to Enthalpy 0.469082 Eh
Thermal correction to Gibbs Free Energy 0.380347 Eh
Sum of electronic and zero-point Energies -1496.827431 Eh
Sum of electronic and thermal Energies -1496.798656 Eh
Sum of electronic and thermal Enthalpies -1496.797711 Eh
Sum of electronic and thermal Free Energies -1496.886447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9611 -1.0381 4.8078 6.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0613 -151.9375 -151.1496 22.8586 -7.0190 3.2144

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