GENERAL INFO

Title: d-TSMeA_PMDETA_Na_TMP_SiMe3_Cl_SN2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479557
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: -1961.14833919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1088 3.2619 -0.6477 13.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9927 -215.6168 -186.5707 -24.2220 3.6135 5.3236

JOB |

Energies

Energy Value Units
SCF Done: -1961.14833919 Eh
Zero-point correction 0.712625 Eh
Thermal correction to Energy 0.748518 Eh
Thermal correction to Enthalpy 0.749462 Eh
Thermal correction to Gibbs Free Energy 0.650049 Eh
Sum of electronic and zero-point Energies -1960.435714 Eh
Sum of electronic and thermal Energies -1960.399821 Eh
Sum of electronic and thermal Enthalpies -1960.398877 Eh
Sum of electronic and thermal Free Energies -1960.498290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1087 3.2619 -0.6477 13.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9926 -215.6168 -186.5707 -24.2220 3.6135 5.3235

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