GENERAL INFO

Title: re-bpy-3co-NNOcentral-2e_M3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108044
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C13H8N4O4Re
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 3

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: -1099.54731873 Eh

Spin

S^2

S**2 before annihilation = 2.0176

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.3142 -7.5283 5.2555 27.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.7955 -156.6140 -176.7404 38.1150 -24.6748 7.4284

JOB |

Energies

Energy Value Units
SCF Done: -1099.54731873 Eh
Zero-point correction 0.193534 Eh
Thermal correction to Energy 0.214131 Eh
Thermal correction to Enthalpy 0.215075 Eh
Thermal correction to Gibbs Free Energy 0.141123 Eh
Sum of electronic and zero-point Energies -1099.353785 Eh
Sum of electronic and thermal Energies -1099.333188 Eh
Sum of electronic and thermal Enthalpies -1099.332243 Eh
Sum of electronic and thermal Free Energies -1099.406196 Eh

Spin

S^2

S**2 before annihilation = 2.0176

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.3142 -7.5283 5.2555 27.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.7955 -156.6140 -176.7404 38.1149 -24.6748 7.4284

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