GENERAL INFO

Title: Ru-5-OOH-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193573
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 26 H 23 N 4 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: 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: -1693.68282013 Eh
Zero-point correction 0.450275 Eh
Thermal correction to Energy 0.483458 Eh
Thermal correction to Enthalpy 0.484402 Eh
Thermal correction to Gibbs Free Energy 0.382303 Eh
Sum of electronic and zero-point Energies -1693.232545 Eh
Sum of electronic and thermal Energies -1693.199363 Eh
Sum of electronic and thermal Enthalpies -1693.198418 Eh
Sum of electronic and thermal Free Energies -1693.300517 Eh

Spin

S^2

S**2 before annihilation = 2.0137

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9612 9.8244 11.9088 15.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5461 -203.9306 -153.6313 -11.8855 -5.3517 -15.0142

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