GENERAL INFO

Title: CN_R_9BBN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446328
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C13H22BN
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: -588.480320677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0502 -0.7777 0.6432 5.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2309 -96.2930 -93.4543 -9.5610 0.5202 -0.1289

JOB |

Energies

Energy Value Units
SCF Done: -588.480320677 Eh
Zero-point correction 0.331662 Eh
Thermal correction to Energy 0.347137 Eh
Thermal correction to Enthalpy 0.348082 Eh
Thermal correction to Gibbs Free Energy 0.287224 Eh
Sum of electronic and zero-point Energies -588.148659 Eh
Sum of electronic and thermal Energies -588.133183 Eh
Sum of electronic and thermal Enthalpies -588.132239 Eh
Sum of electronic and thermal Free Energies -588.193097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0502 -0.7777 0.6432 5.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2309 -96.2930 -93.4544 -9.5610 0.5202 -0.1289

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