GENERAL INFO

Title: CH3_R_9BBN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446230
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C12H23B
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: -496.204933106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0499 -0.0969 -0.0616 0.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6889 -86.3054 -85.6718 -0.5492 0.0375 -1.5906

JOB |

Energies

Energy Value Units
SCF Done: -496.204933106 Eh
Zero-point correction 0.332148 Eh
Thermal correction to Energy 0.346057 Eh
Thermal correction to Enthalpy 0.347002 Eh
Thermal correction to Gibbs Free Energy 0.290722 Eh
Sum of electronic and zero-point Energies -495.872786 Eh
Sum of electronic and thermal Energies -495.858876 Eh
Sum of electronic and thermal Enthalpies -495.857932 Eh
Sum of electronic and thermal Free Energies -495.914211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0499 -0.0969 -0.0616 0.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6889 -86.3054 -85.6718 -0.5492 0.0375 -1.5906

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