GENERAL INFO

Title: re-bpy-3co-COO-2e_M3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108041
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C14H8N2O5Re
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 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: -1103.45588601 Eh

Spin

S^2

S**2 before annihilation = 2.0102

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.8303 -6.7041 4.2945 27.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.3869 -154.6139 -175.1181 34.7499 -21.2165 4.2054

JOB |

Energies

Energy Value Units
SCF Done: -1103.45588601 Eh
Zero-point correction 0.193949 Eh
Thermal correction to Energy 0.214887 Eh
Thermal correction to Enthalpy 0.215831 Eh
Thermal correction to Gibbs Free Energy 0.140204 Eh
Sum of electronic and zero-point Energies -1103.261937 Eh
Sum of electronic and thermal Energies -1103.240999 Eh
Sum of electronic and thermal Enthalpies -1103.240055 Eh
Sum of electronic and thermal Free Energies -1103.315682 Eh

Spin

S^2

S**2 before annihilation = 2.0102

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.8303 -6.7041 4.2945 27.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.3869 -154.6139 -175.1182 34.7498 -21.2163 4.2053

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