GENERAL INFO

Title: Ru_31a_15_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198787
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H19N5O4Ru
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 3

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: -1709.10253929 Eh

Spin

S^2

S**2 before annihilation = 2.0103

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3248 9.9517 15.0497 18.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6263 -238.8774 -208.9260 -4.2386 -7.8656 -4.2260

JOB |

Energies

Energy Value Units
SCF Done: -1709.10253929 Eh
Zero-point correction 0.415523 Eh
Thermal correction to Energy 0.445401 Eh
Thermal correction to Enthalpy 0.446345 Eh
Thermal correction to Gibbs Free Energy 0.352836 Eh
Sum of electronic and zero-point Energies -1708.687017 Eh
Sum of electronic and thermal Energies -1708.657138 Eh
Sum of electronic and thermal Enthalpies -1708.656194 Eh
Sum of electronic and thermal Free Energies -1708.749703 Eh

Spin

S^2

S**2 before annihilation = 2.0103

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3248 9.9517 15.0497 18.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6263 -238.8774 -208.9260 -4.2386 -7.8656 -4.2260

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