GENERAL INFO

Title: /Catalytic_cycle_3 T2_Et3NHBF4_Cis_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19430
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C36H44BBrF4N4O2
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: -4763.63566518 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6645 -20.1612 10.9717 23.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.7921 -320.1663 -321.4595 12.8745 -10.1063 52.6022

JOB |

Energies

Energy Value Units
SCF Done: -4763.63566518 Eh
Zero-point correction 0.756688 Eh
Thermal correction to Energy 0.803540 Eh
Thermal correction to Enthalpy 0.804484 Eh
Thermal correction to Gibbs Free Energy 0.675613 Eh
Sum of electronic and zero-point Energies -4762.878977 Eh
Sum of electronic and thermal Energies -4762.832125 Eh
Sum of electronic and thermal Enthalpies -4762.831181 Eh
Sum of electronic and thermal Free Energies -4762.960053 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6645 -20.1612 10.9716 23.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.7921 -320.1663 -321.4595 12.8745 -10.1063 52.6021

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