GENERAL INFO

Title: Ru_3a1_29_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198679
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: -1444.39448279 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5404 2.3768 2.7610 4.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7062 -166.3776 -226.5753 6.1267 -13.0286 19.6652

JOB |

Energies

Energy Value Units
SCF Done: -1444.39448279 Eh
Zero-point correction 0.338890 Eh
Thermal correction to Energy 0.364287 Eh
Thermal correction to Enthalpy 0.365231 Eh
Thermal correction to Gibbs Free Energy 0.282367 Eh
Sum of electronic and zero-point Energies -1444.055593 Eh
Sum of electronic and thermal Energies -1444.030196 Eh
Sum of electronic and thermal Enthalpies -1444.029252 Eh
Sum of electronic and thermal Free Energies -1444.112115 Eh

Spin

S^2

S**2 before annihilation = 0.7541

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5404 2.3768 2.7610 4.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7062 -166.3776 -226.5753 6.1267 -13.0286 19.6652

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