GENERAL INFO

Title: /CH3_borane I3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446599
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C39H59BCuFN2
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: -3397.33036878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7364 5.2538 8.6605 14.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7013 -264.6450 -189.4993 14.7541 77.3649 29.0855

JOB |

Energies

Energy Value Units
SCF Done: -3397.33036878 Eh
Zero-point correction 0.908691 Eh
Thermal correction to Energy 0.956321 Eh
Thermal correction to Enthalpy 0.957265 Eh
Thermal correction to Gibbs Free Energy 0.827790 Eh
Sum of electronic and zero-point Energies -3396.421678 Eh
Sum of electronic and thermal Energies -3396.374047 Eh
Sum of electronic and thermal Enthalpies -3396.373103 Eh
Sum of electronic and thermal Free Energies -3396.502579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7364 5.2538 8.6605 14.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7013 -264.6450 -189.4993 14.7541 77.3648 29.0855

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