GENERAL INFO

Title: /OH_borane TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446570
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C39H59BCuFN2O
Calculation type: Geometry optimization TS
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: -3472.54716581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8280 2.3677 6.3183 9.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.4324 -281.0570 -213.4288 -0.7407 55.5446 18.3978

JOB |

Energies

Energy Value Units
SCF Done: -3472.54716581 Eh
Zero-point correction 0.912569 Eh
Thermal correction to Energy 0.961342 Eh
Thermal correction to Enthalpy 0.962286 Eh
Thermal correction to Gibbs Free Energy 0.829475 Eh
Sum of electronic and zero-point Energies -3471.634597 Eh
Sum of electronic and thermal Energies -3471.585824 Eh
Sum of electronic and thermal Enthalpies -3471.584879 Eh
Sum of electronic and thermal Free Energies -3471.717691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8280 2.3677 6.3183 9.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.4324 -281.0570 -213.4289 -0.7407 55.5446 18.3978

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