GENERAL INFO

Title: re-bpy-co3-cl-1e
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/121341
Program: Gaussian 16 ES64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C13H8ClN2O3Re
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1375.17355198 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.2321 -6.9997 5.1561 28.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.8659 -147.0537 -173.2896 39.4328 -26.3063 5.7005

JOB |

Energies

Energy Value Units
SCF Done: -1375.17355198 Eh
Zero-point correction 0.186078 Eh
Thermal correction to Energy 0.204569 Eh
Thermal correction to Enthalpy 0.205513 Eh
Thermal correction to Gibbs Free Energy 0.136329 Eh
Sum of electronic and zero-point Energies -1374.987474 Eh
Sum of electronic and thermal Energies -1374.968983 Eh
Sum of electronic and thermal Enthalpies -1374.968039 Eh
Sum of electronic and thermal Free Energies -1375.037223 Eh

Spin

S^2

S**2 before annihilation = 0.7572

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.2321 -6.9997 5.1561 28.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.8659 -147.0536 -173.2896 39.4328 -26.3062 5.7005

Report data Creative Commons License
This HTML file Creative Commons License