GENERAL INFO

Title: /Catalytic_cycle_1 I3_Et3NHBF4_Cis_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19468
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C36H45BF4N4O2
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: -2190.36713622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1213 -10.1822 10.7263 15.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.6996 -295.3245 -295.4537 14.5151 -39.6808 42.4281

JOB |

Energies

Energy Value Units
SCF Done: -2190.36713622 Eh
Zero-point correction 0.769696 Eh
Thermal correction to Energy 0.816361 Eh
Thermal correction to Enthalpy 0.817305 Eh
Thermal correction to Gibbs Free Energy 0.686606 Eh
Sum of electronic and zero-point Energies -2189.597440 Eh
Sum of electronic and thermal Energies -2189.550775 Eh
Sum of electronic and thermal Enthalpies -2189.549831 Eh
Sum of electronic and thermal Free Energies -2189.680530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1213 -10.1822 10.7263 15.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.6996 -295.3245 -295.4537 14.5151 -39.6808 42.4281

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