GENERAL INFO

Title: Ru-7-OH-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193553
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 27 H 20 N 5 O 5 Ru 1
Calculation type: Single point Structure
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 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: -1784.98083269 Eh
Zero-point correction 0.429579 Eh
Thermal correction to Energy 0.461922 Eh
Thermal correction to Enthalpy 0.462866 Eh
Thermal correction to Gibbs Free Energy 0.362484 Eh
Sum of electronic and zero-point Energies -1784.551253 Eh
Sum of electronic and thermal Energies -1784.518910 Eh
Sum of electronic and thermal Enthalpies -1784.517966 Eh
Sum of electronic and thermal Free Energies -1784.618349 Eh

Spin

S^2

S**2 before annihilation = 0.7545

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
31.0003 9.1678 18.0331 37.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.1459 -158.8082 -191.9723 -18.1411 22.9598 -13.2527

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