GENERAL INFO

Title: I4Me_PMDETA_Na_toluene_SiMe3Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479528
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C19H39ClN3SiNa
Calculation type: Geometry optimization Minimum
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: -1823.56362934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5915 -1.1609 1.6640 13.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6987 -164.6757 -165.3311 -0.9790 4.1132 5.4732

JOB |

Energies

Energy Value Units
SCF Done: -1823.56362934 Eh
Zero-point correction 0.562375 Eh
Thermal correction to Energy 0.596921 Eh
Thermal correction to Enthalpy 0.597865 Eh
Thermal correction to Gibbs Free Energy 0.491819 Eh
Sum of electronic and zero-point Energies -1823.001254 Eh
Sum of electronic and thermal Energies -1822.966709 Eh
Sum of electronic and thermal Enthalpies -1822.965764 Eh
Sum of electronic and thermal Free Energies -1823.071810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5915 -1.1609 1.6640 13.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6987 -164.6757 -165.3311 -0.9790 4.1132 5.4732

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