GENERAL INFO

Title: I5_PMDETA_Na_Cl_toluene_SiEt3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479526
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C22H45ClN3SiNa
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: -1941.47289175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.9499 0.6559 -0.0934 26.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.2401 -181.0004 -180.0779 -14.1407 5.9856 3.9163

JOB |

Energies

Energy Value Units
SCF Done: -1941.47289175 Eh
Zero-point correction 0.653961 Eh
Thermal correction to Energy 0.691250 Eh
Thermal correction to Enthalpy 0.692194 Eh
Thermal correction to Gibbs Free Energy 0.580660 Eh
Sum of electronic and zero-point Energies -1940.818930 Eh
Sum of electronic and thermal Energies -1940.781642 Eh
Sum of electronic and thermal Enthalpies -1940.780698 Eh
Sum of electronic and thermal Free Energies -1940.892232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.9499 0.6559 -0.0934 26.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.2401 -181.0005 -180.0778 -14.1407 5.9856 3.9163

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