GENERAL INFO

Title: /NH2_borane TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446634
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C39H60BCuFN3
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: -3452.67037016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2630 1.9222 4.9702 8.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.2234 -287.6331 -223.2870 -1.6111 55.6329 12.7797

JOB |

Energies

Energy Value Units
SCF Done: -3452.67037016 Eh
Zero-point correction 0.925368 Eh
Thermal correction to Energy 0.974243 Eh
Thermal correction to Enthalpy 0.975187 Eh
Thermal correction to Gibbs Free Energy 0.841975 Eh
Sum of electronic and zero-point Energies -3451.745002 Eh
Sum of electronic and thermal Energies -3451.696127 Eh
Sum of electronic and thermal Enthalpies -3451.695183 Eh
Sum of electronic and thermal Free Energies -3451.828395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2630 1.9222 4.9702 8.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.2234 -287.6332 -223.2869 -1.6111 55.6329 12.7797

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