GENERAL INFO

Title: /CN_borane I3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446663
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C40H58BCuFN3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3489.60835432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6025 8.7032 5.1532 15.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.8879 -293.5137 -258.8607 8.6867 94.2921 72.0642

JOB |

Energies

Energy Value Units
SCF Done: -3489.60835432 Eh
Zero-point correction 0.908063 Eh
Thermal correction to Energy 0.957331 Eh
Thermal correction to Enthalpy 0.958275 Eh
Thermal correction to Gibbs Free Energy 0.823432 Eh
Sum of electronic and zero-point Energies -3488.700291 Eh
Sum of electronic and thermal Energies -3488.651023 Eh
Sum of electronic and thermal Enthalpies -3488.650079 Eh
Sum of electronic and thermal Free Energies -3488.784922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6025 8.7032 5.1532 15.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.8879 -293.5137 -258.8606 8.6867 94.2920 72.0642

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