GENERAL INFO

Title: /CN_borane I4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446664
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C32H44CuN3
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: -3051.34122516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2634 2.0757 9.6597 13.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4308 -216.1702 -169.8910 2.4727 31.9150 5.7889

JOB |

Energies

Energy Value Units
SCF Done: -3051.34122516 Eh
Zero-point correction 0.691665 Eh
Thermal correction to Energy 0.731532 Eh
Thermal correction to Enthalpy 0.732476 Eh
Thermal correction to Gibbs Free Energy 0.615784 Eh
Sum of electronic and zero-point Energies -3050.649560 Eh
Sum of electronic and thermal Energies -3050.609694 Eh
Sum of electronic and thermal Enthalpies -3050.608749 Eh
Sum of electronic and thermal Free Energies -3050.725441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2634 2.0757 9.6597 13.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4308 -216.1703 -169.8910 2.4728 31.9150 5.7889

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