GENERAL INFO

Title: Ru_32a_34_oh4_LSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198730
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: 2 3

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: -1380.40342625 Eh

Spin

S^2

S**2 before annihilation = 2.0091

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7105 17.1178 3.8227 17.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9991 -144.6341 -129.9230 11.8198 34.6370 -16.8529

JOB |

Energies

Energy Value Units
SCF Done: -1380.40342625 Eh
Zero-point correction 0.315761 Eh
Thermal correction to Energy 0.338563 Eh
Thermal correction to Enthalpy 0.339507 Eh
Thermal correction to Gibbs Free Energy 0.263573 Eh
Sum of electronic and zero-point Energies -1380.087665 Eh
Sum of electronic and thermal Energies -1380.064863 Eh
Sum of electronic and thermal Enthalpies -1380.063919 Eh
Sum of electronic and thermal Free Energies -1380.139854 Eh

Spin

S^2

S**2 before annihilation = 2.0091

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7105 17.1178 3.8227 17.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9991 -144.6341 -129.9230 11.8198 34.6370 -16.8529

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