GENERAL INFO

Title: re-bpy-3co-1vac-2e_M1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108033
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 1

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: -914.870384570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.9249 -6.7999 -2.6445 27.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.2282 -143.0369 -146.1010 39.0521 13.5897 -2.9883

JOB |

Energies

Energy Value Units
SCF Done: -914.870384570 Eh
Zero-point correction 0.182690 Eh
Thermal correction to Energy 0.199418 Eh
Thermal correction to Enthalpy 0.200362 Eh
Thermal correction to Gibbs Free Energy 0.136221 Eh
Sum of electronic and zero-point Energies -914.687694 Eh
Sum of electronic and thermal Energies -914.670967 Eh
Sum of electronic and thermal Enthalpies -914.670022 Eh
Sum of electronic and thermal Free Energies -914.734164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.9249 -6.8000 -2.6444 27.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.2281 -143.0368 -146.1010 39.0522 13.5897 -2.9883

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