GENERAL INFO

Title: //tpssh_molsimps Ru_31a_9_//tpssh_molsimps/Ru_31a_9_ OOH//tpssh_molsimps/Ru_31a_9_/OOH LS Ru_31a_9_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197237
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C26H20N5O4Ru
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: -1671.48872607 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5328 4.0698 15.5595 16.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2108 -204.4516 -217.2220 1.8845 1.2574 0.6302

JOB |

Energies

Energy Value Units
SCF Done: -1671.48872607 Eh
Zero-point correction 0.418632 Eh
Thermal correction to Energy 0.448793 Eh
Thermal correction to Enthalpy 0.449737 Eh
Thermal correction to Gibbs Free Energy 0.355268 Eh
Sum of electronic and zero-point Energies -1671.070094 Eh
Sum of electronic and thermal Energies -1671.039933 Eh
Sum of electronic and thermal Enthalpies -1671.038989 Eh
Sum of electronic and thermal Free Energies -1671.133458 Eh

Spin

S^2

S**2 before annihilation = 0.7570

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5328 4.0698 15.5595 16.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2108 -204.4516 -217.2220 1.8845 1.2574 0.6302

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