GENERAL INFO

Title: re-bpy-3co-SOOred-2e_M2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108054
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C13H8N2O5ReS
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: -2 2

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: -1463.62245565 Eh

Spin

S^2

S**2 before annihilation = 0.7711

Dipole moment (Debye)

Dipole moment

X Y Z Total
45.1087 -11.5042 9.4434 47.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.7399 -190.4846 -207.5903 56.5294 -34.6952 12.7474

JOB |

Energies

Energy Value Units
SCF Done: -1463.62245565 Eh
Zero-point correction 0.189080 Eh
Thermal correction to Energy 0.210213 Eh
Thermal correction to Enthalpy 0.211157 Eh
Thermal correction to Gibbs Free Energy 0.136381 Eh
Sum of electronic and zero-point Energies -1463.433375 Eh
Sum of electronic and thermal Energies -1463.412243 Eh
Sum of electronic and thermal Enthalpies -1463.411299 Eh
Sum of electronic and thermal Free Energies -1463.486075 Eh

Spin

S^2

S**2 before annihilation = 0.7711

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
45.1087 -11.5042 9.4434 47.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.7398 -190.4846 -207.5903 56.5294 -34.6951 12.7474

Report data Creative Commons License
This HTML file Creative Commons License