GENERAL INFO

Title: Ru-5-OH-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193576
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 26 H 23 N 4 O 4 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: 1 3

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: -1618.54083492 Eh
Zero-point correction 0.447242 Eh
Thermal correction to Energy 0.478960 Eh
Thermal correction to Enthalpy 0.479904 Eh
Thermal correction to Gibbs Free Energy 0.381242 Eh
Sum of electronic and zero-point Energies -1618.093593 Eh
Sum of electronic and thermal Energies -1618.061875 Eh
Sum of electronic and thermal Enthalpies -1618.060931 Eh
Sum of electronic and thermal Free Energies -1618.159593 Eh

Spin

S^2

S**2 before annihilation = 2.0139

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6893 11.4034 12.0832 17.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6633 -197.5693 -162.5975 -14.3477 -7.8589 -0.5917

Report data Creative Commons License
This HTML file Creative Commons License