GENERAL INFO

Title: TS4A_PMDETA_Na_1a_SiEt3_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479531
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C28H59ClN3Si2Na
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: -2468.01373825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.9280 3.2498 0.2504 23.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.7704 -249.6281 -233.0728 29.6539 1.0106 -0.4485

JOB |

Energies

Energy Value Units
SCF Done: -2468.01373825 Eh
Zero-point correction 0.846080 Eh
Thermal correction to Energy 0.892836 Eh
Thermal correction to Enthalpy 0.893781 Eh
Thermal correction to Gibbs Free Energy 0.768498 Eh
Sum of electronic and zero-point Energies -2467.167658 Eh
Sum of electronic and thermal Energies -2467.120902 Eh
Sum of electronic and thermal Enthalpies -2467.119958 Eh
Sum of electronic and thermal Free Energies -2467.245241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.9280 3.2498 0.2504 23.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.7704 -249.6282 -233.0728 29.6538 1.0106 -0.4485

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