GENERAL INFO

Title: d-TSEtA_PMDETA_Na_TMP_SiEt3_Cl_SN2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479554
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C24H56ClN4SiNa
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: -2079.04866222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0987 2.4952 -1.4519 14.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8721 -227.3511 -207.7443 -23.3802 4.9791 6.0868

JOB |

Energies

Energy Value Units
SCF Done: -2079.04866222 Eh
Zero-point correction 0.800983 Eh
Thermal correction to Energy 0.840672 Eh
Thermal correction to Enthalpy 0.841616 Eh
Thermal correction to Gibbs Free Energy 0.734509 Eh
Sum of electronic and zero-point Energies -2078.247680 Eh
Sum of electronic and thermal Energies -2078.207990 Eh
Sum of electronic and thermal Enthalpies -2078.207046 Eh
Sum of electronic and thermal Free Energies -2078.314153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0987 2.4952 -1.4519 14.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8722 -227.3512 -207.7444 -23.3801 4.9790 6.0868

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