GENERAL INFO

Title: /figure_1 1TS2EnoTMPH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319992
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: -1735.61320720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3539 -7.6367 0.5272 8.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3926 -188.9097 -187.8369 -6.0413 2.5959 4.0453

JOB |

Energies

Energy Value Units
SCF Done: -1735.61320720 Eh
Zero-point correction 0.684102 Eh
Thermal correction to Energy 0.724566 Eh
Thermal correction to Enthalpy 0.725510 Eh
Thermal correction to Gibbs Free Energy 0.612806 Eh
Sum of electronic and zero-point Energies -1734.929105 Eh
Sum of electronic and thermal Energies -1734.888641 Eh
Sum of electronic and thermal Enthalpies -1734.887697 Eh
Sum of electronic and thermal Free Energies -1735.000401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3539 -7.6367 0.5272 8.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3926 -188.9098 -187.8369 -6.0413 2.5959 4.0452

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