GENERAL INFO

Title: //tpssh_molsimps Ru_31a_4_//tpssh_molsimps/Ru_31a_4_ OOH//tpssh_molsimps/Ru_31a_4_/OOH LS Ru_31a_4_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197159
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C33H26N5O2Ru
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: 2 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: -1791.18446183 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7295 0.9818 2.3142 9.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9512 -186.7915 -147.1836 29.6428 16.1707 -16.5780

JOB |

Energies

Energy Value Units
SCF Done: -1791.18446183 Eh
Zero-point correction 0.524799 Eh
Thermal correction to Energy 0.558134 Eh
Thermal correction to Enthalpy 0.559078 Eh
Thermal correction to Gibbs Free Energy 0.459062 Eh
Sum of electronic and zero-point Energies -1790.659663 Eh
Sum of electronic and thermal Energies -1790.626328 Eh
Sum of electronic and thermal Enthalpies -1790.625383 Eh
Sum of electronic and thermal Free Energies -1790.725399 Eh

Spin

S^2

S**2 before annihilation = 0.7559

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7295 0.9817 2.3142 9.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9512 -186.7915 -147.1836 29.6428 16.1707 -16.5780

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