GENERAL INFO

Title: Ru_31a_7_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198746
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H21N6O3Ru
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: -1766.01469269 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0443 6.0561 11.7482 13.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2105 -194.6930 -228.9152 6.3550 -12.6356 2.1094

JOB |

Energies

Energy Value Units
SCF Done: -1766.01469269 Eh
Zero-point correction 0.449078 Eh
Thermal correction to Energy 0.480594 Eh
Thermal correction to Enthalpy 0.481538 Eh
Thermal correction to Gibbs Free Energy 0.384313 Eh
Sum of electronic and zero-point Energies -1765.565615 Eh
Sum of electronic and thermal Energies -1765.534099 Eh
Sum of electronic and thermal Enthalpies -1765.533155 Eh
Sum of electronic and thermal Free Energies -1765.630380 Eh

Spin

S^2

S**2 before annihilation = 0.7564

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0443 6.0561 11.7482 13.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2106 -194.6930 -228.9152 6.3550 -12.6356 2.1094

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