GENERAL INFO

Title: //tpssh_molsimps Ru_31a_27//tpssh_molsimps/Ru_31a_27 OOH//tpssh_molsimps/Ru_31a_27/OOH LS Ru_31a_27_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197232
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H15N4O6Ru
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -1535.54100454 Eh

Spin

S^2

S**2 before annihilation = 0.7562

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7027 12.1990 -1.7657 14.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9792 -163.9932 -237.7133 2.4613 14.5288 5.0676

JOB |

Energies

Energy Value Units
SCF Done: -1535.54100454 Eh
Zero-point correction 0.328645 Eh
Thermal correction to Energy 0.355891 Eh
Thermal correction to Enthalpy 0.356835 Eh
Thermal correction to Gibbs Free Energy 0.266539 Eh
Sum of electronic and zero-point Energies -1535.212360 Eh
Sum of electronic and thermal Energies -1535.185113 Eh
Sum of electronic and thermal Enthalpies -1535.184169 Eh
Sum of electronic and thermal Free Energies -1535.274466 Eh

Spin

S^2

S**2 before annihilation = 0.7562

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7027 12.1990 -1.7657 14.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9792 -163.9932 -237.7133 2.4613 14.5288 5.0676

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