GENERAL INFO

Title: /Si-H_vibrations III
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248604
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C19H24CoN3O4Si
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 4

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -1639.12818576 Eh
Zero-point correction 0.409664 Eh
Thermal correction to Energy 0.440816 Eh
Thermal correction to Enthalpy 0.441761 Eh
Thermal correction to Gibbs Free Energy 0.342612 Eh
Sum of electronic and zero-point Energies -1638.718521 Eh
Sum of electronic and thermal Energies -1638.687369 Eh
Sum of electronic and thermal Enthalpies -1638.686425 Eh
Sum of electronic and thermal Free Energies -1638.785574 Eh

Spin

S^2

S**2 before annihilation = 3.7621

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3424 6.5799 2.0790 6.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8487 -133.5450 -178.3951 -0.4755 1.0874 3.4186

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