GENERAL INFO

Title: /Catalytic_cycle_3 T3_Et3NHBF4_Cis_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19426
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: -4763.64035580 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3789 -14.3287 7.9407 16.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.2417 -307.3104 -310.7484 16.3962 -10.3749 59.2368

JOB |

Energies

Energy Value Units
SCF Done: -4763.64035580 Eh
Zero-point correction 0.755492 Eh
Thermal correction to Energy 0.802981 Eh
Thermal correction to Enthalpy 0.803926 Eh
Thermal correction to Gibbs Free Energy 0.671120 Eh
Sum of electronic and zero-point Energies -4762.884864 Eh
Sum of electronic and thermal Energies -4762.837374 Eh
Sum of electronic and thermal Enthalpies -4762.836430 Eh
Sum of electronic and thermal Free Energies -4762.969236 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3789 -14.3287 7.9407 16.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.2416 -307.3103 -310.7484 16.3962 -10.3749 59.2368

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