GENERAL INFO

Title: TS4B_PMDETA_Na_1a_SiEt3_Cl_same_side
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479535
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C28H59ClN3Si2Na
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: -2468.00902765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6869 -3.9585 0.2704 14.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.9854 -277.0948 -238.0741 1.7945 1.2974 -10.5738

JOB |

Energies

Energy Value Units
SCF Done: -2468.00902765 Eh
Zero-point correction 0.845643 Eh
Thermal correction to Energy 0.892645 Eh
Thermal correction to Enthalpy 0.893590 Eh
Thermal correction to Gibbs Free Energy 0.767694 Eh
Sum of electronic and zero-point Energies -2467.163384 Eh
Sum of electronic and thermal Energies -2467.116382 Eh
Sum of electronic and thermal Enthalpies -2467.115438 Eh
Sum of electronic and thermal Free Energies -2467.241334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6869 -3.9585 0.2704 14.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.9854 -277.0948 -238.0741 1.7945 1.2974 -10.5738

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