GENERAL INFO

Title: /Catalytic_cycle_3 I2_Et3NHBF4_Cis_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19429
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C36H44BBrF4N4O2
Calculation type: Geometry optimization Minimum
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: -4763.65979202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7957 -17.9499 7.5179 19.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.9535 -290.1778 -323.8124 25.6248 -5.7590 53.8956

JOB |

Energies

Energy Value Units
SCF Done: -4763.65979202 Eh
Zero-point correction 0.762103 Eh
Thermal correction to Energy 0.810092 Eh
Thermal correction to Enthalpy 0.811036 Eh
Thermal correction to Gibbs Free Energy 0.676456 Eh
Sum of electronic and zero-point Energies -4762.897689 Eh
Sum of electronic and thermal Energies -4762.849700 Eh
Sum of electronic and thermal Enthalpies -4762.848756 Eh
Sum of electronic and thermal Free Energies -4762.983336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7957 -17.9499 7.5179 19.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.9535 -290.1779 -323.8126 25.6248 -5.7590 53.8956

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