GENERAL INFO

Title: /figure_1 1TS1LiE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319985
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: -1463.46570269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7599 3.4344 1.3389 7.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6670 -195.2095 -197.9731 8.4327 -2.9805 2.2984

JOB |

Energies

Energy Value Units
SCF Done: -1463.46570269 Eh
Zero-point correction 0.775894 Eh
Thermal correction to Energy 0.815405 Eh
Thermal correction to Enthalpy 0.816349 Eh
Thermal correction to Gibbs Free Energy 0.709377 Eh
Sum of electronic and zero-point Energies -1462.689809 Eh
Sum of electronic and thermal Energies -1462.650298 Eh
Sum of electronic and thermal Enthalpies -1462.649354 Eh
Sum of electronic and thermal Free Energies -1462.756326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7599 3.4344 1.3389 7.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6670 -195.2095 -197.9731 8.4327 -2.9805 2.2984

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