GENERAL INFO

Title: TS2E_heterotrimer_2PMDETA_3Na_2TMP_1toluene_SiEt3_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479513
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C49H104ClN8SiNa3
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: -3603.98797753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1544 -6.1983 7.8414 10.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.2722 -455.6686 -402.5963 -10.4329 -3.5762 -10.5381

JOB |

Energies

Energy Value Units
SCF Done: -3603.98797753 Eh
Zero-point correction 1.507652 Eh
Thermal correction to Energy 1.588629 Eh
Thermal correction to Enthalpy 1.589573 Eh
Thermal correction to Gibbs Free Energy 1.389818 Eh
Sum of electronic and zero-point Energies -3602.480326 Eh
Sum of electronic and thermal Energies -3602.399348 Eh
Sum of electronic and thermal Enthalpies -3602.398404 Eh
Sum of electronic and thermal Free Energies -3602.598160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1544 -6.1983 7.8414 10.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.2721 -455.6684 -402.5962 -10.4329 -3.5763 -10.5381

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