GENERAL INFO

Title: d-TSEt_PMDETA_Na_TMP_H_Et3Si_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479551
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: -2079.05987179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6790 -2.9301 -0.0301 6.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0063 -222.0152 -211.0972 -6.1143 3.6049 0.8234

JOB |

Energies

Energy Value Units
SCF Done: -2079.05987179 Eh
Zero-point correction 0.791160 Eh
Thermal correction to Energy 0.832930 Eh
Thermal correction to Enthalpy 0.833874 Eh
Thermal correction to Gibbs Free Energy 0.719416 Eh
Sum of electronic and zero-point Energies -2078.268712 Eh
Sum of electronic and thermal Energies -2078.226942 Eh
Sum of electronic and thermal Enthalpies -2078.225998 Eh
Sum of electronic and thermal Free Energies -2078.340456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6790 -2.9301 -0.0301 6.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0063 -222.0152 -211.0972 -6.1143 3.6049 0.8234

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