GENERAL INFO

Title: /figureS1 1TS2ZnoHTMP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319977
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C21H50N3Si2Na
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: -1735.61509088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3342 -4.4221 0.5072 9.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0964 -191.7518 -190.3873 -5.9536 6.7816 7.3245

JOB |

Energies

Energy Value Units
SCF Done: -1735.61509088 Eh
Zero-point correction 0.684305 Eh
Thermal correction to Energy 0.724657 Eh
Thermal correction to Enthalpy 0.725601 Eh
Thermal correction to Gibbs Free Energy 0.614146 Eh
Sum of electronic and zero-point Energies -1734.930786 Eh
Sum of electronic and thermal Energies -1734.890434 Eh
Sum of electronic and thermal Enthalpies -1734.889490 Eh
Sum of electronic and thermal Free Energies -1735.000945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3342 -4.4221 0.5072 9.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0963 -191.7518 -190.3873 -5.9536 6.7816 7.3245

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