GENERAL INFO

Title: re-bpy-3co-1vac-2e_M9
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108037
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C13H8N2O3Re
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 9

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: -914.505924734 Eh

Spin

S^2

S**2 before annihilation = 20.0254

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.6844 -3.5916 -2.3724 25.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.9362 -139.7760 -144.7291 20.2932 13.9562 -1.0300

JOB |

Energies

Energy Value Units
SCF Done: -914.505924734 Eh
Zero-point correction 0.168926 Eh
Thermal correction to Energy 0.189128 Eh
Thermal correction to Enthalpy 0.190072 Eh
Thermal correction to Gibbs Free Energy 0.116705 Eh
Sum of electronic and zero-point Energies -914.336998 Eh
Sum of electronic and thermal Energies -914.316797 Eh
Sum of electronic and thermal Enthalpies -914.315852 Eh
Sum of electronic and thermal Free Energies -914.389220 Eh

Spin

S^2

S**2 before annihilation = 20.0254

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.6844 -3.5916 -2.3724 25.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.9362 -139.7760 -144.7291 20.2932 13.9562 -1.0300

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