GENERAL INFO

Title: /Si-H_vibrations II
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248605
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: -1639.13138004 Eh
Zero-point correction 0.409680 Eh
Thermal correction to Energy 0.440708 Eh
Thermal correction to Enthalpy 0.441652 Eh
Thermal correction to Gibbs Free Energy 0.342605 Eh
Sum of electronic and zero-point Energies -1638.721700 Eh
Sum of electronic and thermal Energies -1638.690673 Eh
Sum of electronic and thermal Enthalpies -1638.689728 Eh
Sum of electronic and thermal Free Energies -1638.788775 Eh

Spin

S^2

S**2 before annihilation = 3.7618

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1260 1.6901 -7.8160 7.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7130 -109.1607 -173.7418 -0.2070 -6.5664 -3.9212

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