GENERAL INFO

Title: /OH_borane/CO_2CF3 I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446577
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H45CuF6N2O2
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: -3823.30722967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7991 3.3905 -0.5496 10.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1935 -265.8038 -278.6876 3.3394 48.3052 12.0862

JOB |

Energies

Energy Value Units
SCF Done: -3823.30722967 Eh
Zero-point correction 0.741604 Eh
Thermal correction to Energy 0.789743 Eh
Thermal correction to Enthalpy 0.790687 Eh
Thermal correction to Gibbs Free Energy 0.658354 Eh
Sum of electronic and zero-point Energies -3822.565625 Eh
Sum of electronic and thermal Energies -3822.517487 Eh
Sum of electronic and thermal Enthalpies -3822.516543 Eh
Sum of electronic and thermal Free Energies -3822.648876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7991 3.3905 -0.5496 10.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1935 -265.8039 -278.6876 3.3394 48.3051 12.0862

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