GENERAL INFO

Title: /CF3_borane/CO_2CH3 I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446731
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H48CuF3N2O
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: -3450.21215693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4007 3.5370 3.1398 7.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4383 -246.5751 -250.3251 4.9083 33.8555 11.6161

JOB |

Energies

Energy Value Units
SCF Done: -3450.21215693 Eh
Zero-point correction 0.759397 Eh
Thermal correction to Energy 0.804365 Eh
Thermal correction to Enthalpy 0.805310 Eh
Thermal correction to Gibbs Free Energy 0.678736 Eh
Sum of electronic and zero-point Energies -3449.452760 Eh
Sum of electronic and thermal Energies -3449.407791 Eh
Sum of electronic and thermal Enthalpies -3449.406847 Eh
Sum of electronic and thermal Free Energies -3449.533421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4007 3.5370 3.1398 7.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4385 -246.5753 -250.3252 4.9084 33.8554 11.6162

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