GENERAL INFO

Title: /Si-H_vibrations I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248606
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C19H24CoN3O4Si
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -1639.13618358 Eh

Spin

S^2

S**2 before annihilation = 3.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6530 -7.0561 0.4764 10.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8730 -124.1327 -170.3441 15.1014 -14.1578 12.8225

JOB |

Energies

Energy Value Units
SCF Done: -1639.13618358 Eh
Zero-point correction 0.410486 Eh
Thermal correction to Energy 0.441070 Eh
Thermal correction to Enthalpy 0.442014 Eh
Thermal correction to Gibbs Free Energy 0.344316 Eh
Sum of electronic and zero-point Energies -1638.725698 Eh
Sum of electronic and thermal Energies -1638.695114 Eh
Sum of electronic and thermal Enthalpies -1638.694170 Eh
Sum of electronic and thermal Free Energies -1638.791868 Eh

Spin

S^2

S**2 before annihilation = 3.7611

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6530 -7.0561 0.4764 10.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8730 -124.1327 -170.3441 15.1014 -14.1578 12.8225

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