GENERAL INFO

Title: TSNaCl_PMDETA_Na_Cl_1a_Me3Si
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479560
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C25H53ClN3Si2Na
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: -2350.10776030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.9594 -16.9509 6.0725 27.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.1636 -299.6836 -215.1261 75.8917 -14.5480 26.4617

JOB |

Energies

Energy Value Units
SCF Done: -2350.10776030 Eh
Zero-point correction 0.758492 Eh
Thermal correction to Energy 0.801655 Eh
Thermal correction to Enthalpy 0.802599 Eh
Thermal correction to Gibbs Free Energy 0.684257 Eh
Sum of electronic and zero-point Energies -2349.349268 Eh
Sum of electronic and thermal Energies -2349.306105 Eh
Sum of electronic and thermal Enthalpies -2349.305161 Eh
Sum of electronic and thermal Free Energies -2349.423503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.9594 -16.9509 6.0725 27.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.1637 -299.6837 -215.1262 75.8917 -14.5480 26.4617

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