GENERAL INFO

Title: TS2_PMDETA_Na_toluene_SiEt3_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479524
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C22H45ClN3SiNa
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: -1941.46531427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.6676 2.2508 0.6804 17.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.0297 -188.3619 -180.5057 -7.1305 -4.5911 -3.8177

JOB |

Energies

Energy Value Units
SCF Done: -1941.46531427 Eh
Zero-point correction 0.652351 Eh
Thermal correction to Energy 0.688936 Eh
Thermal correction to Enthalpy 0.689880 Eh
Thermal correction to Gibbs Free Energy 0.582105 Eh
Sum of electronic and zero-point Energies -1940.812963 Eh
Sum of electronic and thermal Energies -1940.776378 Eh
Sum of electronic and thermal Enthalpies -1940.775434 Eh
Sum of electronic and thermal Free Energies -1940.883209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.6676 2.2508 0.6803 17.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.0298 -188.3619 -180.5057 -7.1305 -4.5911 -3.8177

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