GENERAL INFO

Title: d-TSMe_PMDETA_Na_TMP_H_Me3Si_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479547
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C21H50ClN4SiNa
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: -1961.15684053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0981 -0.5295 0.5668 7.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2274 -200.8234 -194.0660 0.4098 0.1740 -5.6702

JOB |

Energies

Energy Value Units
SCF Done: -1961.15684053 Eh
Zero-point correction 0.703513 Eh
Thermal correction to Energy 0.741378 Eh
Thermal correction to Enthalpy 0.742322 Eh
Thermal correction to Gibbs Free Energy 0.636001 Eh
Sum of electronic and zero-point Energies -1960.453327 Eh
Sum of electronic and thermal Energies -1960.415463 Eh
Sum of electronic and thermal Enthalpies -1960.414519 Eh
Sum of electronic and thermal Free Energies -1960.520839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0981 -0.5295 0.5668 7.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2274 -200.8234 -194.0659 0.4098 0.1740 -5.6702

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