GENERAL INFO

Title: Ru-2-O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193594
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 28 H 18 N 6 O 5 Ru 1
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 4

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: -1876.35423679 Eh

Spin

S^2

S**2 before annihilation = 3.7661

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 7.3060 17.9108 19.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0032 -247.2806 -202.3591 -0.0026 -0.0041 14.4399

JOB |

Energies

Energy Value Units
SCF Done: -1876.35423679 Eh
Zero-point correction 0.418589 Eh
Thermal correction to Energy 0.450999 Eh
Thermal correction to Enthalpy 0.451943 Eh
Thermal correction to Gibbs Free Energy 0.352007 Eh
Sum of electronic and zero-point Energies -1875.935647 Eh
Sum of electronic and thermal Energies -1875.903238 Eh
Sum of electronic and thermal Enthalpies -1875.902294 Eh
Sum of electronic and thermal Free Energies -1876.002230 Eh

Spin

S^2

S**2 before annihilation = 3.7661

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 7.3061 17.9108 19.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0033 -247.2807 -202.3591 -0.0026 -0.0041 14.4399

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