GENERAL INFO

Title: TS2B_homodimer_not_SN2_PMDETA_Na_toluene_SiEt3_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479508
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: -2895.59353152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8121 -6.0762 -1.6718 6.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.8065 -333.0917 -310.1754 -8.4898 10.8230 2.4776

JOB |

Energies

Energy Value Units
SCF Done: -2895.59353152 Eh
Zero-point correction 1.103038 Eh
Thermal correction to Energy 1.164176 Eh
Thermal correction to Enthalpy 1.165120 Eh
Thermal correction to Gibbs Free Energy 1.007115 Eh
Sum of electronic and zero-point Energies -2894.490493 Eh
Sum of electronic and thermal Energies -2894.429356 Eh
Sum of electronic and thermal Enthalpies -2894.428412 Eh
Sum of electronic and thermal Free Energies -2894.586416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8121 -6.0762 -1.6718 6.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.8068 -333.0918 -310.1754 -8.4899 10.8230 2.4776

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