GENERAL INFO

Title: Ru(bpy)3-ox
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215543
Program: Gaussian 16 ES64L-G16RevC.01
Author: Solé-Daura, Albert
Formula: C30H24N6Ru
Calculation type: Single point Structure
Method(s): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 3 2

JOB |

Energies

Energy Value Units
SCF Done: -1579.24909467 Eh
Zero-point correction 0.492497 Eh
Thermal correction to Energy 0.520958 Eh
Thermal correction to Enthalpy 0.521902 Eh
Thermal correction to Gibbs Free Energy 0.432371 Eh
Sum of electronic and zero-point Energies -1578.756597 Eh
Sum of electronic and thermal Energies -1578.728137 Eh
Sum of electronic and thermal Enthalpies -1578.727193 Eh
Sum of electronic and thermal Free Energies -1578.816724 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5543 -134.8134 -93.9571 -0.5240 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License