GENERAL INFO

Title: /System_B_without_the_silyl_group Bh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103177
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C19H34B2O5
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: -1170.64729402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1810 -2.6277 3.9421 4.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7566 -144.3988 -167.4936 1.5171 -1.6597 1.4261

JOB |

Energies

Energy Value Units
SCF Done: -1170.64729402 Eh
Zero-point correction 0.526412 Eh
Thermal correction to Energy 0.553701 Eh
Thermal correction to Enthalpy 0.554645 Eh
Thermal correction to Gibbs Free Energy 0.469022 Eh
Sum of electronic and zero-point Energies -1170.120882 Eh
Sum of electronic and thermal Energies -1170.093593 Eh
Sum of electronic and thermal Enthalpies -1170.092649 Eh
Sum of electronic and thermal Free Energies -1170.178272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1810 -2.6277 3.9421 4.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7567 -144.3988 -167.4936 1.5171 -1.6596 1.4261

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