GENERAL INFO

Title: Ru_32a_34_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198727
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C19H14N6O3Ru
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: 1 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: -1380.61546688 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6430 16.9475 5.5996 18.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3516 -171.9576 -143.0447 17.0615 24.5414 -8.4879

JOB |

Energies

Energy Value Units
SCF Done: -1380.61546688 Eh
Zero-point correction 0.314447 Eh
Thermal correction to Energy 0.337571 Eh
Thermal correction to Enthalpy 0.338515 Eh
Thermal correction to Gibbs Free Energy 0.261674 Eh
Sum of electronic and zero-point Energies -1380.301020 Eh
Sum of electronic and thermal Energies -1380.277896 Eh
Sum of electronic and thermal Enthalpies -1380.276951 Eh
Sum of electronic and thermal Free Energies -1380.353793 Eh

Spin

S^2

S**2 before annihilation = 0.7569

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6430 16.9475 5.5996 18.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3516 -171.9577 -143.0447 17.0615 24.5414 -8.4879

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