GENERAL INFO

Title: subs1-E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68839
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C12H21BO4
Calculation type: Geometry optimization Structure
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -795.904840383 Eh
Zero-point correction 0.320976 Eh
Thermal correction to Energy 0.340389 Eh
Thermal correction to Enthalpy 0.341333 Eh
Thermal correction to Gibbs Free Energy 0.273139 Eh
Sum of electronic and zero-point Energies -795.583864 Eh
Sum of electronic and thermal Energies -795.564451 Eh
Sum of electronic and thermal Enthalpies -795.563507 Eh
Sum of electronic and thermal Free Energies -795.631701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6000 -0.2042 0.0893 0.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5406 -87.6748 -105.3590 5.5759 -1.2068 -0.0067

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