GENERAL INFO

Title: Ru_31a_29_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198758
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H16N3O5Ru
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: -1444.38941112 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8320 8.6340 -2.9067 9.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6420 -154.1475 -235.0422 3.3336 5.4653 -8.1193

JOB |

Energies

Energy Value Units
SCF Done: -1444.38941112 Eh
Zero-point correction 0.337986 Eh
Thermal correction to Energy 0.363834 Eh
Thermal correction to Enthalpy 0.364778 Eh
Thermal correction to Gibbs Free Energy 0.280157 Eh
Sum of electronic and zero-point Energies -1444.051425 Eh
Sum of electronic and thermal Energies -1444.025577 Eh
Sum of electronic and thermal Enthalpies -1444.024633 Eh
Sum of electronic and thermal Free Energies -1444.109254 Eh

Spin

S^2

S**2 before annihilation = 0.7569

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8320 8.6340 -2.9067 9.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6420 -154.1475 -235.0422 3.3336 5.4653 -8.1193

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