GENERAL INFO

Title: re-bpy-3co-1vac-2e_M7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108036
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 7

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: -914.611924783 Eh

Spin

S^2

S**2 before annihilation = 12.0278

Dipole moment (Debye)

Dipole moment

X Y Z Total
28.5593 -9.8175 -3.0244 30.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.4645 -141.7268 -147.9391 53.5588 15.3203 -4.8694

JOB |

Energies

Energy Value Units
SCF Done: -914.611924783 Eh
Zero-point correction 0.172470 Eh
Thermal correction to Energy 0.191944 Eh
Thermal correction to Enthalpy 0.192888 Eh
Thermal correction to Gibbs Free Energy 0.120073 Eh
Sum of electronic and zero-point Energies -914.439455 Eh
Sum of electronic and thermal Energies -914.419981 Eh
Sum of electronic and thermal Enthalpies -914.419037 Eh
Sum of electronic and thermal Free Energies -914.491851 Eh

Spin

S^2

S**2 before annihilation = 12.0278

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
28.5593 -9.8175 -3.0244 30.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.4645 -141.7268 -147.9391 53.5589 15.3203 -4.8694

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