GENERAL INFO

Title: /CH3_borane TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446601
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C39H59BCuFN2
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: -3397.30037444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3883 2.8531 4.7660 9.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9416 -274.7460 -219.4198 3.3445 59.6723 14.3234

JOB |

Energies

Energy Value Units
SCF Done: -3397.30037444 Eh
Zero-point correction 0.907297 Eh
Thermal correction to Energy 0.954947 Eh
Thermal correction to Enthalpy 0.955891 Eh
Thermal correction to Gibbs Free Energy 0.825723 Eh
Sum of electronic and zero-point Energies -3396.393078 Eh
Sum of electronic and thermal Energies -3396.345427 Eh
Sum of electronic and thermal Enthalpies -3396.344483 Eh
Sum of electronic and thermal Free Energies -3396.474651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3883 2.8531 4.7660 9.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9416 -274.7460 -219.4197 3.3445 59.6723 14.3233

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