GENERAL INFO

Title: b3lyp-Ru-2-H2O-III-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193505
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 28 H 20 N 6 O 5 Ru 1
Calculation type: Single point Structure
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1877.59152185 Eh
Zero-point correction 0.443588 Eh
Thermal correction to Energy 0.476402 Eh
Thermal correction to Enthalpy 0.477347 Eh
Thermal correction to Gibbs Free Energy 0.377175 Eh
Sum of electronic and zero-point Energies -1877.147934 Eh
Sum of electronic and thermal Energies -1877.115119 Eh
Sum of electronic and thermal Enthalpies -1877.114175 Eh
Sum of electronic and thermal Free Energies -1877.214347 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0101 -6.7072 11.8327 13.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6796 -281.1672 -172.4017 -9.2513 -1.3631 3.6797

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