GENERAL INFO

Title: /Catalytic_cycle_1 T2_Et3NHBF4_Cis_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19472
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C36H45BF4N4O2
Calculation type: Single point Structure
Method(s): RM062X - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -2190.34220850 Eh
Zero-point correction 0.766617 Eh
Thermal correction to Energy 0.811333 Eh
Thermal correction to Enthalpy 0.812277 Eh
Thermal correction to Gibbs Free Energy 0.689266 Eh
Sum of electronic and zero-point Energies -2189.575591 Eh
Sum of electronic and thermal Energies -2189.530876 Eh
Sum of electronic and thermal Enthalpies -2189.529931 Eh
Sum of electronic and thermal Free Energies -2189.652943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1739 -19.8519 9.5670 22.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.7112 -303.9950 -288.9111 15.7906 -26.6597 49.5151

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