GENERAL INFO

Title: //tpssh_molsimps Ru_31a_16//tpssh_molsimps/Ru_31a_16 OOH//tpssh_molsimps/Ru_31a_16/OOH LS Ru_31a_16_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197039
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C32H23N4O5Ru
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: -1922.53060190 Eh

Spin

S^2

S**2 before annihilation = 0.7556

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8310 7.6126 13.8577 15.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8678 -231.6596 -268.2391 9.1160 -4.0717 2.0682

JOB |

Energies

Energy Value Units
SCF Done: -1922.53060190 Eh
Zero-point correction 0.489026 Eh
Thermal correction to Energy 0.523492 Eh
Thermal correction to Enthalpy 0.524436 Eh
Thermal correction to Gibbs Free Energy 0.421189 Eh
Sum of electronic and zero-point Energies -1922.041575 Eh
Sum of electronic and thermal Energies -1922.007110 Eh
Sum of electronic and thermal Enthalpies -1922.006166 Eh
Sum of electronic and thermal Free Energies -1922.109413 Eh

Spin

S^2

S**2 before annihilation = 0.7556

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8310 7.6126 13.8577 15.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8678 -231.6596 -268.2391 9.1160 -4.0717 2.0682

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