GENERAL INFO

Title: /OMe_borane/CO_2CHF2 I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446721
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C35H49CuF4N2O2
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: -3664.04230219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9836 5.6682 1.4751 12.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0685 -271.0036 -251.5231 2.4503 33.6606 11.8838

JOB |

Energies

Energy Value Units
SCF Done: -3664.04230219 Eh
Zero-point correction 0.786140 Eh
Thermal correction to Energy 0.834561 Eh
Thermal correction to Enthalpy 0.835506 Eh
Thermal correction to Gibbs Free Energy 0.700750 Eh
Sum of electronic and zero-point Energies -3663.256163 Eh
Sum of electronic and thermal Energies -3663.207741 Eh
Sum of electronic and thermal Enthalpies -3663.206797 Eh
Sum of electronic and thermal Free Energies -3663.341552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9836 5.6682 1.4751 12.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0685 -271.0036 -251.5231 2.4504 33.6606 11.8838

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