GENERAL INFO

Title: /Catalytic_cycle_1 T3_Et3NHBF4_Cis_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19469
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C36H45BF4N4O2
Calculation type: Geometry optimization TS
Method(s): RM062X - 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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -2190.34714402 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0025 -14.1849 5.8469 15.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.7634 -290.8350 -269.0421 18.4751 -26.0698 56.9744

JOB |

Energies

Energy Value Units
SCF Done: -2190.34714402 Eh
Zero-point correction 0.765631 Eh
Thermal correction to Energy 0.811622 Eh
Thermal correction to Enthalpy 0.812566 Eh
Thermal correction to Gibbs Free Energy 0.684430 Eh
Sum of electronic and zero-point Energies -2189.581513 Eh
Sum of electronic and thermal Energies -2189.535522 Eh
Sum of electronic and thermal Enthalpies -2189.534578 Eh
Sum of electronic and thermal Free Energies -2189.662714 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0025 -14.1849 5.8469 15.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.7634 -290.8350 -269.0421 18.4751 -26.0698 56.9744

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