GENERAL INFO

Title: //tpssh_molsimps Ru_31a_28//tpssh_molsimps/Ru_31a_28 OOH//tpssh_molsimps/Ru_31a_28/OOH LS Ru_31a_28_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197121
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H18N3O6Ru
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: -1673.19249941 Eh

Spin

S^2

S**2 before annihilation = 0.7563

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2145 12.4977 3.3843 13.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4137 -184.1350 -259.6371 -4.6495 2.4732 -10.5195

JOB |

Energies

Energy Value Units
SCF Done: -1673.19249941 Eh
Zero-point correction 0.388664 Eh
Thermal correction to Energy 0.418196 Eh
Thermal correction to Enthalpy 0.419141 Eh
Thermal correction to Gibbs Free Energy 0.326228 Eh
Sum of electronic and zero-point Energies -1672.803836 Eh
Sum of electronic and thermal Energies -1672.774303 Eh
Sum of electronic and thermal Enthalpies -1672.773359 Eh
Sum of electronic and thermal Free Energies -1672.866271 Eh

Spin

S^2

S**2 before annihilation = 0.7563

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2145 12.4977 3.3843 13.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4138 -184.1350 -259.6371 -4.6495 2.4732 -10.5195

Report data Creative Commons License
This HTML file Creative Commons License