GENERAL INFO

Title: re-bpy-3co-Cl-2e_M1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108038
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C13H8ClN2O3Re
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 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: -1375.24850940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
45.9856 -9.0036 5.8619 47.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-391.4200 -176.0543 -187.9402 46.5961 -30.5914 6.9456

JOB |

Energies

Energy Value Units
SCF Done: -1375.24850940 Eh
Zero-point correction 0.181793 Eh
Thermal correction to Energy 0.200996 Eh
Thermal correction to Enthalpy 0.201941 Eh
Thermal correction to Gibbs Free Energy 0.131703 Eh
Sum of electronic and zero-point Energies -1375.066716 Eh
Sum of electronic and thermal Energies -1375.047513 Eh
Sum of electronic and thermal Enthalpies -1375.046569 Eh
Sum of electronic and thermal Free Energies -1375.116807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
45.9856 -9.0037 5.8619 47.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-391.4199 -176.0544 -187.9402 46.5962 -30.5914 6.9456

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