GENERAL INFO

Title: /figure_1 1TS2LiE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319987
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C24H55LiN4Si
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
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: -1463.46273420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4842 7.3564 -0.7595 7.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.1381 -193.2148 -194.4573 1.2968 0.7765 1.5214

JOB |

Energies

Energy Value Units
SCF Done: -1463.46273420 Eh
Zero-point correction 0.776637 Eh
Thermal correction to Energy 0.815928 Eh
Thermal correction to Enthalpy 0.816872 Eh
Thermal correction to Gibbs Free Energy 0.709872 Eh
Sum of electronic and zero-point Energies -1462.686097 Eh
Sum of electronic and thermal Energies -1462.646806 Eh
Sum of electronic and thermal Enthalpies -1462.645862 Eh
Sum of electronic and thermal Free Energies -1462.752862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4842 7.3564 -0.7595 7.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.1381 -193.2148 -194.4573 1.2968 0.7765 1.5214

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