GENERAL INFO

Title: TS4C_PMDETA_Na_1a_SiEt3_Cl_not_SN2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479533
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: -2467.99343693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0915 -2.4422 -0.1775 10.3843

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.6588 -248.8952 -249.7859 -10.1248 -3.1760 4.9141

JOB |

Energies

Energy Value Units
SCF Done: -2467.99343693 Eh
Zero-point correction 0.845561 Eh
Thermal correction to Energy 0.892421 Eh
Thermal correction to Enthalpy 0.893365 Eh
Thermal correction to Gibbs Free Energy 0.767424 Eh
Sum of electronic and zero-point Energies -2467.147876 Eh
Sum of electronic and thermal Energies -2467.101016 Eh
Sum of electronic and thermal Enthalpies -2467.100072 Eh
Sum of electronic and thermal Free Energies -2467.226013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0915 -2.4422 -0.1775 10.3843

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.6589 -248.8953 -249.7860 -10.1248 -3.1760 4.9141

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