GENERAL INFO

Title: re-bpy-3co-NNOterm-2e_M3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108046
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: -1099.55934806 Eh

Spin

S^2

S**2 before annihilation = 2.0121

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.3026 -8.1069 5.9664 28.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.9670 -156.0998 -187.4510 43.6793 -27.1375 12.2306

JOB |

Energies

Energy Value Units
SCF Done: -1099.55934806 Eh
Zero-point correction 0.194086 Eh
Thermal correction to Energy 0.214804 Eh
Thermal correction to Enthalpy 0.215748 Eh
Thermal correction to Gibbs Free Energy 0.140810 Eh
Sum of electronic and zero-point Energies -1099.365262 Eh
Sum of electronic and thermal Energies -1099.344544 Eh
Sum of electronic and thermal Enthalpies -1099.343600 Eh
Sum of electronic and thermal Free Energies -1099.418539 Eh

Spin

S^2

S**2 before annihilation = 2.0121

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.3026 -8.1069 5.9664 28.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.9670 -156.0997 -187.4510 43.6793 -27.1374 12.2306

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