GENERAL INFO

Title: /NO2_borane I4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446536
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C31H44CuN3O2
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: -3163.65026222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2219 2.0339 9.5672 13.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4812 -219.6579 -174.0893 1.5274 37.0037 5.2912

JOB |

Energies

Energy Value Units
SCF Done: -3163.65026222 Eh
Zero-point correction 0.695999 Eh
Thermal correction to Energy 0.736690 Eh
Thermal correction to Enthalpy 0.737634 Eh
Thermal correction to Gibbs Free Energy 0.617839 Eh
Sum of electronic and zero-point Energies -3162.954263 Eh
Sum of electronic and thermal Energies -3162.913573 Eh
Sum of electronic and thermal Enthalpies -3162.912628 Eh
Sum of electronic and thermal Free Energies -3163.032423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2219 2.0339 9.5672 13.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4811 -219.6580 -174.0893 1.5274 37.0038 5.2912

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