GENERAL INFO

Title: re-bpy-3co-OOred-2e_M2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108052
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C13H8N2O5Re
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: -2 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: -1065.31916920 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.1086 11.4428 5.9485 28.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.8567 -184.8043 -178.2456 -31.0717 -20.4419 -5.3043

JOB |

Energies

Energy Value Units
SCF Done: -1065.31916920 Eh
Zero-point correction 0.185316 Eh
Thermal correction to Energy 0.205396 Eh
Thermal correction to Enthalpy 0.206340 Eh
Thermal correction to Gibbs Free Energy 0.134533 Eh
Sum of electronic and zero-point Energies -1065.133853 Eh
Sum of electronic and thermal Energies -1065.113774 Eh
Sum of electronic and thermal Enthalpies -1065.112829 Eh
Sum of electronic and thermal Free Energies -1065.184637 Eh

Spin

S^2

S**2 before annihilation = 0.7543

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.1086 11.4428 5.9485 28.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.8567 -184.8043 -178.2456 -31.0717 -20.4419 -5.3043

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