GENERAL INFO

Title: TS2Me_PMDETA_Na_toluene_SiMe3_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479529
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C19H39ClN3SiNa
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: -1823.55506363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.9991 -2.1619 0.7983 18.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.0018 -167.7005 -160.1882 -7.0244 4.6577 4.3544

JOB |

Energies

Energy Value Units
SCF Done: -1823.55506363 Eh
Zero-point correction 0.564070 Eh
Thermal correction to Energy 0.597141 Eh
Thermal correction to Enthalpy 0.598085 Eh
Thermal correction to Gibbs Free Energy 0.497979 Eh
Sum of electronic and zero-point Energies -1822.990994 Eh
Sum of electronic and thermal Energies -1822.957923 Eh
Sum of electronic and thermal Enthalpies -1822.956979 Eh
Sum of electronic and thermal Free Energies -1823.057085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.9991 -2.1619 0.7983 18.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.0018 -167.7006 -160.1882 -7.0244 4.6577 4.3545

Report data Creative Commons License
This HTML file Creative Commons License