GENERAL INFO

Title: TS4Me_homodimer_PMDETA_Na_1a_SiEt3_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479545
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C47H97ClN6Si3Na2
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: -3830.80603887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8868 -6.6292 6.4853 10.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.9144 -437.7054 -421.9074 -10.7731 -14.2786 21.5518

JOB |

Energies

Energy Value Units
SCF Done: -3830.80603887 Eh
Zero-point correction 1.399701 Eh
Thermal correction to Energy 1.478950 Eh
Thermal correction to Enthalpy 1.479894 Eh
Thermal correction to Gibbs Free Energy 1.285942 Eh
Sum of electronic and zero-point Energies -3829.406338 Eh
Sum of electronic and thermal Energies -3829.327089 Eh
Sum of electronic and thermal Enthalpies -3829.326145 Eh
Sum of electronic and thermal Free Energies -3829.520097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8868 -6.6291 6.4853 10.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.9146 -437.7055 -421.9076 -10.7731 -14.2784 21.5518

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