GENERAL INFO

Title: OMe_R_9BBN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446393
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C13H25BO
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -610.766980365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8025 0.6882 0.8577 1.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5433 -93.9762 -95.9588 2.0881 2.9846 1.1749

JOB |

Energies

Energy Value Units
SCF Done: -610.766980365 Eh
Zero-point correction 0.365202 Eh
Thermal correction to Energy 0.381615 Eh
Thermal correction to Enthalpy 0.382559 Eh
Thermal correction to Gibbs Free Energy 0.319601 Eh
Sum of electronic and zero-point Energies -610.401778 Eh
Sum of electronic and thermal Energies -610.385365 Eh
Sum of electronic and thermal Enthalpies -610.384421 Eh
Sum of electronic and thermal Free Energies -610.447380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8025 0.6882 0.8577 1.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5433 -93.9762 -95.9588 2.0881 2.9846 1.1749

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