GENERAL INFO

Title: d-TSEtB_PMDETA_Na_TMP_SiEt3_Cl_notSN2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479555
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: -2079.04624542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4915 -0.7604 -1.0237 7.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8867 -221.6642 -210.7771 -2.9842 1.1704 3.6953

JOB |

Energies

Energy Value Units
SCF Done: -2079.04624542 Eh
Zero-point correction 0.797776 Eh
Thermal correction to Energy 0.838295 Eh
Thermal correction to Enthalpy 0.839239 Eh
Thermal correction to Gibbs Free Energy 0.728654 Eh
Sum of electronic and zero-point Energies -2078.248469 Eh
Sum of electronic and thermal Energies -2078.207951 Eh
Sum of electronic and thermal Enthalpies -2078.207006 Eh
Sum of electronic and thermal Free Energies -2078.317592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4915 -0.7604 -1.0237 7.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8867 -221.6643 -210.7772 -2.9842 1.1704 3.6953

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