GENERAL INFO

Title: re-bpy-3co-NOO-2e_M2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108047
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: -1120.05928721 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.7190 -6.5653 5.2728 28.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.4314 -153.3644 -176.9188 34.0183 -25.8184 4.8811

JOB |

Energies

Energy Value Units
SCF Done: -1120.05928721 Eh
Zero-point correction 0.194849 Eh
Thermal correction to Energy 0.215170 Eh
Thermal correction to Enthalpy 0.216114 Eh
Thermal correction to Gibbs Free Energy 0.143128 Eh
Sum of electronic and zero-point Energies -1119.864438 Eh
Sum of electronic and thermal Energies -1119.844118 Eh
Sum of electronic and thermal Enthalpies -1119.843173 Eh
Sum of electronic and thermal Free Energies -1119.916159 Eh

Spin

S^2

S**2 before annihilation = 0.7580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.7190 -6.5653 5.2727 28.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.4317 -153.3645 -176.9188 34.0183 -25.8184 4.8810

Report data Creative Commons License
This HTML file Creative Commons License