GENERAL INFO

Title: re-bpy-3co-ONO-2e_M2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108049
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C13H8N3O5Re
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - 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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1120.05573631 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.4878 -8.1388 5.5993 28.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.5695 -155.5885 -184.2365 44.4301 -25.2964 10.4392

JOB |

Energies

Energy Value Units
SCF Done: -1120.05573631 Eh
Zero-point correction 0.193859 Eh
Thermal correction to Energy 0.214482 Eh
Thermal correction to Enthalpy 0.215426 Eh
Thermal correction to Gibbs Free Energy 0.141358 Eh
Sum of electronic and zero-point Energies -1119.861878 Eh
Sum of electronic and thermal Energies -1119.841255 Eh
Sum of electronic and thermal Enthalpies -1119.840311 Eh
Sum of electronic and thermal Free Energies -1119.914379 Eh

Spin

S^2

S**2 before annihilation = 0.7578

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.4878 -8.1388 5.5993 28.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.5693 -155.5885 -184.2365 44.4301 -25.2964 10.4392

Report data Creative Commons License
This HTML file Creative Commons License