GENERAL INFO

Title: re-bpy-3co-1vac-2e_M5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108035
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 5

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: -914.738106403 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.3951 -7.4735 -2.8312 30.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.0219 -144.7658 -146.4717 45.3790 13.8579 -4.1587

JOB |

Energies

Energy Value Units
SCF Done: -914.738106403 Eh
Zero-point correction 0.178534 Eh
Thermal correction to Energy 0.196702 Eh
Thermal correction to Enthalpy 0.197646 Eh
Thermal correction to Gibbs Free Energy 0.128156 Eh
Sum of electronic and zero-point Energies -914.559572 Eh
Sum of electronic and thermal Energies -914.541405 Eh
Sum of electronic and thermal Enthalpies -914.540460 Eh
Sum of electronic and thermal Free Energies -914.609950 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.3951 -7.4735 -2.8312 30.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.0219 -144.7658 -146.4717 45.3790 13.8579 -4.1587

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