GENERAL INFO

Title: I1NaCl_PMDETA_Na_1a_Me3Si_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479559
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C25H53ClN3Si2Na
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: -2350.10902847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.8900 -14.3063 4.4424 29.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.6877 -276.3533 -210.3452 82.3544 -11.8913 16.9038

JOB |

Energies

Energy Value Units
SCF Done: -2350.10902847 Eh
Zero-point correction 0.758223 Eh
Thermal correction to Energy 0.802248 Eh
Thermal correction to Enthalpy 0.803192 Eh
Thermal correction to Gibbs Free Energy 0.682219 Eh
Sum of electronic and zero-point Energies -2349.350806 Eh
Sum of electronic and thermal Energies -2349.306780 Eh
Sum of electronic and thermal Enthalpies -2349.305836 Eh
Sum of electronic and thermal Free Energies -2349.426810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.8900 -14.3063 4.4424 29.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.6877 -276.3532 -210.3452 82.3544 -11.8913 16.9038

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