GENERAL INFO

Title: /CF3_borane/CO_2CHF2 I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446753
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H44CuF7N2O
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: -3847.34125037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6813 3.5370 0.3735 9.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3598 -266.8385 -284.3577 4.3142 39.7672 14.6980

JOB |

Energies

Energy Value Units
SCF Done: -3847.34125037 Eh
Zero-point correction 0.730361 Eh
Thermal correction to Energy 0.778114 Eh
Thermal correction to Enthalpy 0.779058 Eh
Thermal correction to Gibbs Free Energy 0.646416 Eh
Sum of electronic and zero-point Energies -3846.610889 Eh
Sum of electronic and thermal Energies -3846.563136 Eh
Sum of electronic and thermal Enthalpies -3846.562192 Eh
Sum of electronic and thermal Free Energies -3846.694834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6813 3.5370 0.3735 9.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3598 -266.8385 -284.3575 4.3141 39.7673 14.6980

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