GENERAL INFO

Title: //tpssh_molsimps Ru_3a1_26//tpssh_molsimps/Ru_3a1_26 OH//tpssh_molsimps/Ru_3a1_26/OH LS Ru_3a1_26_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197204
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H17N4O5Ru
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: -1614.06611994 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8655 3.0450 -3.5621 6.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2792 -176.1855 -254.7591 -3.2030 -2.9063 -21.8004

JOB |

Energies

Energy Value Units
SCF Done: -1614.06611994 Eh
Zero-point correction 0.373073 Eh
Thermal correction to Energy 0.400950 Eh
Thermal correction to Enthalpy 0.401894 Eh
Thermal correction to Gibbs Free Energy 0.312637 Eh
Sum of electronic and zero-point Energies -1613.693047 Eh
Sum of electronic and thermal Energies -1613.665170 Eh
Sum of electronic and thermal Enthalpies -1613.664226 Eh
Sum of electronic and thermal Free Energies -1613.753483 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8655 3.0450 -3.5621 6.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2792 -176.1855 -254.7591 -3.2030 -2.9063 -21.8004

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