GENERAL INFO

Title: /figure_1 1TS2E
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319994
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C24H55N4SiNa
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: -1618.20330872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3268 7.5020 -0.4368 7.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0483 -197.5985 -198.0720 0.2264 0.7360 1.5976

JOB |

Energies

Energy Value Units
SCF Done: -1618.20330872 Eh
Zero-point correction 0.773730 Eh
Thermal correction to Energy 0.814064 Eh
Thermal correction to Enthalpy 0.815008 Eh
Thermal correction to Gibbs Free Energy 0.704466 Eh
Sum of electronic and zero-point Energies -1617.429579 Eh
Sum of electronic and thermal Energies -1617.389245 Eh
Sum of electronic and thermal Enthalpies -1617.388301 Eh
Sum of electronic and thermal Free Energies -1617.498843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3268 7.5020 -0.4368 7.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0481 -197.5985 -198.0719 0.2264 0.7360 1.5977

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