GENERAL INFO

Title: /System_S_with_the_silyl_group_ Sc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103157
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C31H64BILiNO5Si
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1984.37985729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.4575 -4.3895 0.3420 20.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.4698 -271.1112 -263.8459 -6.6409 -5.2271 11.2451

JOB |

Energies

Energy Value Units
SCF Done: -1984.37985729 Eh
Zero-point correction 0.936449 Eh
Thermal correction to Energy 0.989747 Eh
Thermal correction to Enthalpy 0.990691 Eh
Thermal correction to Gibbs Free Energy 0.846815 Eh
Sum of electronic and zero-point Energies -1983.443409 Eh
Sum of electronic and thermal Energies -1983.390111 Eh
Sum of electronic and thermal Enthalpies -1983.389166 Eh
Sum of electronic and thermal Free Energies -1983.533042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.4575 -4.3895 0.3420 20.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.4698 -271.1112 -263.8459 -6.6409 -5.2271 11.2451

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