GENERAL INFO

Title: TS2C_PMDETA_Na_toluene_SiEt3_Cl_same_side
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479507
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C22H45ClN3SiNa
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: -1941.46443451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0857 -3.1324 -1.0749 11.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7653 -209.0640 -184.2270 14.4606 4.9794 -10.8604

JOB |

Energies

Energy Value Units
SCF Done: -1941.46443451 Eh
Zero-point correction 0.652684 Eh
Thermal correction to Energy 0.688990 Eh
Thermal correction to Enthalpy 0.689934 Eh
Thermal correction to Gibbs Free Energy 0.585548 Eh
Sum of electronic and zero-point Energies -1940.811751 Eh
Sum of electronic and thermal Energies -1940.775444 Eh
Sum of electronic and thermal Enthalpies -1940.774500 Eh
Sum of electronic and thermal Free Energies -1940.878887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0857 -3.1324 -1.0749 11.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7653 -209.0640 -184.2270 14.4606 4.9794 -10.8605

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