GENERAL INFO

Title: re-bpy-3co-h2o2-2e_M1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108042
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C13H10N2O5Re
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 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: -1066.44806436 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.8171 8.8958 1.9062 20.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0575 -159.8555 -173.6251 -32.5703 -5.6702 3.5069

JOB |

Energies

Energy Value Units
SCF Done: -1066.44806436 Eh
Zero-point correction 0.211125 Eh
Thermal correction to Energy 0.231976 Eh
Thermal correction to Enthalpy 0.232920 Eh
Thermal correction to Gibbs Free Energy 0.159176 Eh
Sum of electronic and zero-point Energies -1066.236939 Eh
Sum of electronic and thermal Energies -1066.216089 Eh
Sum of electronic and thermal Enthalpies -1066.215144 Eh
Sum of electronic and thermal Free Energies -1066.288889 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.8171 8.8958 1.9062 20.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0575 -159.8555 -173.6251 -32.5703 -5.6702 3.5069

Report data Creative Commons License
This HTML file Creative Commons License