GENERAL INFO

Title: Ru-6-OOH-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193566
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 23 H 18 N 7 O 2 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: 2 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: -1514.75503285 Eh
Zero-point correction 0.386018 Eh
Thermal correction to Energy 0.412622 Eh
Thermal correction to Enthalpy 0.413566 Eh
Thermal correction to Gibbs Free Energy 0.327398 Eh
Sum of electronic and zero-point Energies -1514.369015 Eh
Sum of electronic and thermal Energies -1514.342411 Eh
Sum of electronic and thermal Enthalpies -1514.341467 Eh
Sum of electronic and thermal Free Energies -1514.427635 Eh

Spin

S^2

S**2 before annihilation = 0.7558

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2055 0.0013 1.4234 5.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1618 -103.1745 -145.6389 -0.0051 30.0842 -0.0030

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