GENERAL INFO

Title: //tpssh_molsimps Ru_3a1_19//tpssh_molsimps/Ru_3a1_19 OOH//tpssh_molsimps/Ru_3a1_19/OOH LS Ru_3a1_19_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197028
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H20N6O4Ru
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: -1764.21782128 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7636 19.9578 -4.5267 20.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2894 -158.8084 -227.4719 7.0652 -8.2038 6.9766

JOB |

Energies

Energy Value Units
SCF Done: -1764.21782128 Eh
Zero-point correction 0.432036 Eh
Thermal correction to Energy 0.462877 Eh
Thermal correction to Enthalpy 0.463821 Eh
Thermal correction to Gibbs Free Energy 0.367994 Eh
Sum of electronic and zero-point Energies -1763.785785 Eh
Sum of electronic and thermal Energies -1763.754944 Eh
Sum of electronic and thermal Enthalpies -1763.754000 Eh
Sum of electronic and thermal Free Energies -1763.849827 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7636 19.9578 -4.5267 20.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2894 -158.8084 -227.4719 7.0652 -8.2038 6.9766

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