GENERAL INFO

Title: /OH_borane/CO_2CH3 I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446571
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H51CuN2O2
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: -3227.59591812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1486 4.6186 1.5089 7.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3689 -240.2149 -243.4365 7.7966 36.3167 13.0707

JOB |

Energies

Energy Value Units
SCF Done: -3227.59591812 Eh
Zero-point correction 0.788105 Eh
Thermal correction to Energy 0.831975 Eh
Thermal correction to Enthalpy 0.832919 Eh
Thermal correction to Gibbs Free Energy 0.710724 Eh
Sum of electronic and zero-point Energies -3226.807814 Eh
Sum of electronic and thermal Energies -3226.763943 Eh
Sum of electronic and thermal Enthalpies -3226.762999 Eh
Sum of electronic and thermal Free Energies -3226.885194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1487 4.6186 1.5089 7.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3689 -240.2149 -243.4365 7.7965 36.3167 13.0707

Report data Creative Commons License
This HTML file Creative Commons License