GENERAL INFO

Title: OH_R_9BBN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446196
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C12H23BO
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: -571.451060179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9838 0.9309 1.0997 1.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4251 -86.2343 -88.9595 2.5395 3.7172 2.0541

JOB |

Energies

Energy Value Units
SCF Done: -571.451060179 Eh
Zero-point correction 0.337217 Eh
Thermal correction to Energy 0.352295 Eh
Thermal correction to Enthalpy 0.353239 Eh
Thermal correction to Gibbs Free Energy 0.293814 Eh
Sum of electronic and zero-point Energies -571.113844 Eh
Sum of electronic and thermal Energies -571.098765 Eh
Sum of electronic and thermal Enthalpies -571.097821 Eh
Sum of electronic and thermal Free Energies -571.157247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9838 0.9309 1.0997 1.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4250 -86.2343 -88.9594 2.5395 3.7172 2.0541

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