GENERAL INFO

Title: Ru-2-OOH-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193598
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 28 H 19 N 6 O 6 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: -1952.35492069 Eh
Zero-point correction 0.432665 Eh
Thermal correction to Energy 0.466350 Eh
Thermal correction to Enthalpy 0.467295 Eh
Thermal correction to Gibbs Free Energy 0.365540 Eh
Sum of electronic and zero-point Energies -1951.922256 Eh
Sum of electronic and thermal Energies -1951.888570 Eh
Sum of electronic and thermal Enthalpies -1951.887626 Eh
Sum of electronic and thermal Free Energies -1951.989381 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9916 -7.1379 20.5309 22.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9504 -283.6340 -219.2326 2.2958 0.1813 32.7418

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