GENERAL INFO

Title: TS2D_heterodimer_PMDETA_Na_toluene_SiEt3_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479510
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C40H86ClN7SiNa2
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: -3033.19463003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0268 -6.7311 3.5042 7.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.9232 -387.2309 -328.3894 31.3295 8.3399 4.2677

JOB |

Energies

Energy Value Units
SCF Done: -3033.19463003 Eh
Zero-point correction 1.246685 Eh
Thermal correction to Energy 1.312821 Eh
Thermal correction to Enthalpy 1.313765 Eh
Thermal correction to Gibbs Free Energy 1.144990 Eh
Sum of electronic and zero-point Energies -3031.947945 Eh
Sum of electronic and thermal Energies -3031.881809 Eh
Sum of electronic and thermal Enthalpies -3031.880865 Eh
Sum of electronic and thermal Free Energies -3032.049640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0268 -6.7311 3.5042 7.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.9233 -387.2309 -328.3894 31.3295 8.3399 4.2677

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