GENERAL INFO

Title: /OH_borane/CO_2CH2F I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446587
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H49CuF2N2O2
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: -3426.15493896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7052 3.4348 2.5488 11.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3342 -245.0281 -240.7293 6.6701 50.2723 8.4140

JOB |

Energies

Energy Value Units
SCF Done: -3426.15493896 Eh
Zero-point correction 0.774193 Eh
Thermal correction to Energy 0.819666 Eh
Thermal correction to Enthalpy 0.820610 Eh
Thermal correction to Gibbs Free Energy 0.693753 Eh
Sum of electronic and zero-point Energies -3425.380746 Eh
Sum of electronic and thermal Energies -3425.335273 Eh
Sum of electronic and thermal Enthalpies -3425.334329 Eh
Sum of electronic and thermal Free Energies -3425.461186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7052 3.4348 2.5488 11.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3342 -245.0281 -240.7293 6.6701 50.2723 8.4140

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