GENERAL INFO

Title: //tpssh_molsimps Ru_31a_24//tpssh_molsimps/Ru_31a_24 OOH//tpssh_molsimps/Ru_31a_24/OOH LS Ru_31a_24_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197183
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H18N4O4Ru
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: 1 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: -1424.86908695 Eh

Spin

S^2

S**2 before annihilation = 0.7561

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2521 12.9213 12.6203 18.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9546 -167.2203 -168.7445 -14.2585 -4.4160 -4.2632

JOB |

Energies

Energy Value Units
SCF Done: -1424.86908695 Eh
Zero-point correction 0.363929 Eh
Thermal correction to Energy 0.389894 Eh
Thermal correction to Enthalpy 0.390838 Eh
Thermal correction to Gibbs Free Energy 0.306183 Eh
Sum of electronic and zero-point Energies -1424.505158 Eh
Sum of electronic and thermal Energies -1424.479193 Eh
Sum of electronic and thermal Enthalpies -1424.478249 Eh
Sum of electronic and thermal Free Energies -1424.562904 Eh

Spin

S^2

S**2 before annihilation = 0.7561

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2521 12.9213 12.6203 18.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9546 -167.2203 -168.7446 -14.2586 -4.4160 -4.2632

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