GENERAL INFO

Title: //tpssh_molsimps Ru_31a_5_//tpssh_molsimps/Ru_31a_5_ OOH//tpssh_molsimps/Ru_31a_5_/OOH LS Ru_31a_5_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197135
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H24N5O2Ru
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: -1637.52323897 Eh

Spin

S^2

S**2 before annihilation = 0.7558

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1037 -0.6655 8.5287 11.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4282 -117.7070 -197.9733 3.5432 4.2221 7.8421

JOB |

Energies

Energy Value Units
SCF Done: -1637.52323897 Eh
Zero-point correction 0.478114 Eh
Thermal correction to Energy 0.508868 Eh
Thermal correction to Enthalpy 0.509812 Eh
Thermal correction to Gibbs Free Energy 0.415637 Eh
Sum of electronic and zero-point Energies -1637.045125 Eh
Sum of electronic and thermal Energies -1637.014371 Eh
Sum of electronic and thermal Enthalpies -1637.013427 Eh
Sum of electronic and thermal Free Energies -1637.107602 Eh

Spin

S^2

S**2 before annihilation = 0.7558

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1037 -0.6655 8.5287 11.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4282 -117.7070 -197.9733 3.5433 4.2221 7.8421

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