GENERAL INFO

Title: TS2_homodimer_PMDETA_Na_toluene_SiEt3_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479523
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C38H75ClN6SiNa2
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: -2895.60565205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9708 -9.7263 -2.5509 10.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.9181 -355.7660 -304.4553 -5.2503 7.2312 -0.7015

JOB |

Energies

Energy Value Units
SCF Done: -2895.60565205 Eh
Zero-point correction 1.103265 Eh
Thermal correction to Energy 1.164497 Eh
Thermal correction to Enthalpy 1.165441 Eh
Thermal correction to Gibbs Free Energy 1.007609 Eh
Sum of electronic and zero-point Energies -2894.502387 Eh
Sum of electronic and thermal Energies -2894.441156 Eh
Sum of electronic and thermal Enthalpies -2894.440211 Eh
Sum of electronic and thermal Free Energies -2894.598043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9708 -9.7263 -2.5509 10.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.9182 -355.7661 -304.4554 -5.2503 7.2313 -0.7014

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