GENERAL INFO

Title: d-TSMeB_PMDETA_Na_TMP_SiMe3_Cl_notSN2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479556
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C21H50ClN4SiNa
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: -1961.14014652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2183 0.1716 0.5182 7.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0997 -202.8771 -189.5803 -0.5984 0.6858 0.7119

JOB |

Energies

Energy Value Units
SCF Done: -1961.14014652 Eh
Zero-point correction 0.709509 Eh
Thermal correction to Energy 0.746294 Eh
Thermal correction to Enthalpy 0.747238 Eh
Thermal correction to Gibbs Free Energy 0.644921 Eh
Sum of electronic and zero-point Energies -1960.430638 Eh
Sum of electronic and thermal Energies -1960.393852 Eh
Sum of electronic and thermal Enthalpies -1960.392908 Eh
Sum of electronic and thermal Free Energies -1960.495226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2183 0.1716 0.5182 7.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0997 -202.8772 -189.5804 -0.5984 0.6858 0.7119

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