GENERAL INFO

Title: /CN_borane/CO_2CH3 I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446667
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C35H50CuN3O
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: -3244.62552757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4441 6.1642 5.5857 11.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7929 -249.3473 -266.2484 6.4170 37.4304 -1.7736

JOB |

Energies

Energy Value Units
SCF Done: -3244.62552757 Eh
Zero-point correction 0.781879 Eh
Thermal correction to Energy 0.826447 Eh
Thermal correction to Enthalpy 0.827391 Eh
Thermal correction to Gibbs Free Energy 0.702418 Eh
Sum of electronic and zero-point Energies -3243.843648 Eh
Sum of electronic and thermal Energies -3243.799081 Eh
Sum of electronic and thermal Enthalpies -3243.798137 Eh
Sum of electronic and thermal Free Energies -3243.923110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4441 6.1642 5.5857 11.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7929 -249.3473 -266.2484 6.4170 37.4304 -1.7736

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