GENERAL INFO

Title: re-bpy-3co-OO-2e_M3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108051
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: -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: -1065.25082895 Eh

Spin

S^2

S**2 before annihilation = 2.0123

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1835 7.6259 4.9065 20.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2790 -150.9047 -167.9622 -28.5694 -17.2598 -1.3537

JOB |

Energies

Energy Value Units
SCF Done: -1065.25082895 Eh
Zero-point correction 0.188555 Eh
Thermal correction to Energy 0.208191 Eh
Thermal correction to Enthalpy 0.209136 Eh
Thermal correction to Gibbs Free Energy 0.137748 Eh
Sum of electronic and zero-point Energies -1065.062274 Eh
Sum of electronic and thermal Energies -1065.042637 Eh
Sum of electronic and thermal Enthalpies -1065.041693 Eh
Sum of electronic and thermal Free Energies -1065.113081 Eh

Spin

S^2

S**2 before annihilation = 2.0123

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1835 7.6259 4.9065 20.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2790 -150.9047 -167.9622 -28.5694 -17.2598 -1.3537

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