GENERAL INFO

Title: /OH_borane I4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446568
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C31H45CuN2O
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: -3034.30909428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0051 3.5475 6.5608 9.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1623 -209.1428 -167.0939 -3.5499 36.7001 2.3635

JOB |

Energies

Energy Value Units
SCF Done: -3034.30909428 Eh
Zero-point correction 0.697194 Eh
Thermal correction to Energy 0.736662 Eh
Thermal correction to Enthalpy 0.737606 Eh
Thermal correction to Gibbs Free Energy 0.622511 Eh
Sum of electronic and zero-point Energies -3033.611900 Eh
Sum of electronic and thermal Energies -3033.572433 Eh
Sum of electronic and thermal Enthalpies -3033.571488 Eh
Sum of electronic and thermal Free Energies -3033.686583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0051 3.5475 6.5608 9.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1623 -209.1428 -167.0940 -3.5499 36.7001 2.3635

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