GENERAL INFO

Title: /CH3_borane I4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446600
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C31H45CuN2
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: -2959.06266448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3702 2.0552 5.7344 8.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1197 -209.2737 -163.6024 -0.0080 36.2606 3.0882

JOB |

Energies

Energy Value Units
SCF Done: -2959.06266448 Eh
Zero-point correction 0.692131 Eh
Thermal correction to Energy 0.730421 Eh
Thermal correction to Enthalpy 0.731365 Eh
Thermal correction to Gibbs Free Energy 0.619517 Eh
Sum of electronic and zero-point Energies -2958.370533 Eh
Sum of electronic and thermal Energies -2958.332244 Eh
Sum of electronic and thermal Enthalpies -2958.331300 Eh
Sum of electronic and thermal Free Energies -2958.443147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3702 2.0552 5.7345 8.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1197 -209.2737 -163.6022 -0.0081 36.2606 3.0881

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