GENERAL INFO

Title: I5Me_PMDETA_Na_Cl_toluene_SiMe3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479527
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: -1823.56050265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.7293 0.1802 -0.2898 26.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.1916 -161.1579 -158.3557 -12.6706 8.5568 4.0625

JOB |

Energies

Energy Value Units
SCF Done: -1823.56050265 Eh
Zero-point correction 0.565353 Eh
Thermal correction to Energy 0.599173 Eh
Thermal correction to Enthalpy 0.600117 Eh
Thermal correction to Gibbs Free Energy 0.496594 Eh
Sum of electronic and zero-point Energies -1822.995149 Eh
Sum of electronic and thermal Energies -1822.961330 Eh
Sum of electronic and thermal Enthalpies -1822.960385 Eh
Sum of electronic and thermal Free Energies -1823.063909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.7293 0.1802 -0.2898 26.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.1916 -161.1579 -158.3557 -12.6706 8.5568 4.0625

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