GENERAL INFO

Title: //tpssh_molsimps Ru_3a1_26//tpssh_molsimps/Ru_3a1_26 OOH//tpssh_molsimps/Ru_3a1_26/OOH LS Ru_3a1_26_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197202
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H17N4O6Ru
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: -1689.20466156 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7694 1.5572 -0.7251 2.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2187 -178.1381 -250.7872 2.2634 3.3965 -26.3754

JOB |

Energies

Energy Value Units
SCF Done: -1689.20466156 Eh
Zero-point correction 0.375395 Eh
Thermal correction to Energy 0.405286 Eh
Thermal correction to Enthalpy 0.406230 Eh
Thermal correction to Gibbs Free Energy 0.311794 Eh
Sum of electronic and zero-point Energies -1688.829267 Eh
Sum of electronic and thermal Energies -1688.799376 Eh
Sum of electronic and thermal Enthalpies -1688.798432 Eh
Sum of electronic and thermal Free Energies -1688.892867 Eh

Spin

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7694 1.5572 -0.7251 2.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2187 -178.1381 -250.7872 2.2634 3.3965 -26.3754

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