GENERAL INFO

Title: re-bpy-3co-1vac-2e_M3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108034
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C13H8N2O3Re
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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: -914.840993488 Eh

Spin

S^2

S**2 before annihilation = 2.0109

Dipole moment (Debye)

Dipole moment

X Y Z Total
28.2789 -7.6885 -3.0269 29.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.1675 -143.6070 -147.6756 44.6722 15.4704 -3.3148

JOB |

Energies

Energy Value Units
SCF Done: -914.840993488 Eh
Zero-point correction 0.181407 Eh
Thermal correction to Energy 0.198593 Eh
Thermal correction to Enthalpy 0.199537 Eh
Thermal correction to Gibbs Free Energy 0.133175 Eh
Sum of electronic and zero-point Energies -914.659586 Eh
Sum of electronic and thermal Energies -914.642401 Eh
Sum of electronic and thermal Enthalpies -914.641457 Eh
Sum of electronic and thermal Free Energies -914.707819 Eh

Spin

S^2

S**2 before annihilation = 2.0109

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
28.2789 -7.6885 -3.0269 29.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.1676 -143.6070 -147.6756 44.6722 15.4703 -3.3148

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