GENERAL INFO

Title: Ru_31a_21_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198770
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H19N5O3Ru
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 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: -1519.39596422 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3606 18.3398 7.8960 20.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2287 -190.2425 -164.9196 13.7047 -15.9987 -1.6873

JOB |

Energies

Energy Value Units
SCF Done: -1519.39596422 Eh
Zero-point correction 0.394125 Eh
Thermal correction to Energy 0.421579 Eh
Thermal correction to Enthalpy 0.422523 Eh
Thermal correction to Gibbs Free Energy 0.334777 Eh
Sum of electronic and zero-point Energies -1519.001839 Eh
Sum of electronic and thermal Energies -1518.974385 Eh
Sum of electronic and thermal Enthalpies -1518.973441 Eh
Sum of electronic and thermal Free Energies -1519.061187 Eh

Spin

S^2

S**2 before annihilation = 0.7564

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3606 18.3398 7.8960 20.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2288 -190.2425 -164.9196 13.7047 -15.9988 -1.6873

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