GENERAL INFO

Title: /NH2_borane/CO_2CH3 TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446636
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H52CuN3O
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: -3207.63641675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7437 8.3836 7.8238 13.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3241 -288.6122 -172.9032 5.7072 43.0226 19.3869

JOB |

Energies

Energy Value Units
SCF Done: -3207.63641675 Eh
Zero-point correction 0.795948 Eh
Thermal correction to Energy 0.840587 Eh
Thermal correction to Enthalpy 0.841531 Eh
Thermal correction to Gibbs Free Energy 0.716603 Eh
Sum of electronic and zero-point Energies -3206.840469 Eh
Sum of electronic and thermal Energies -3206.795830 Eh
Sum of electronic and thermal Enthalpies -3206.794885 Eh
Sum of electronic and thermal Free Energies -3206.919814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7437 8.3836 7.8238 13.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3241 -288.6121 -172.9032 5.7072 43.0226 19.3869

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