GENERAL INFO

Title: Ru-8-OOH-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193620
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 40 H 35 N 8 O 4 Ru 2
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: 4 4

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: -2471.75007429 Eh
Zero-point correction 0.694582 Eh
Thermal correction to Energy 0.741307 Eh
Thermal correction to Enthalpy 0.742251 Eh
Thermal correction to Gibbs Free Energy 0.613283 Eh
Sum of electronic and zero-point Energies -2471.055492 Eh
Sum of electronic and thermal Energies -2471.008767 Eh
Sum of electronic and thermal Enthalpies -2471.007823 Eh
Sum of electronic and thermal Free Energies -2471.136791 Eh

Spin

S^2

S**2 before annihilation = 3.7689

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7553 -3.4123 -6.6458 7.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7091 -148.2084 -195.9097 1.8668 5.9469 -9.6913

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