GENERAL INFO

Title: Ru_31a_23_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198767
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H19N4O3Ru
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 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: -1502.74957923 Eh

Spin

S^2

S**2 before annihilation = 2.0108

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4619 14.2511 13.7213 20.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4758 -174.9168 -186.7457 -11.8049 -7.4578 -19.6672

JOB |

Energies

Energy Value Units
SCF Done: -1502.74957923 Eh
Zero-point correction 0.395108 Eh
Thermal correction to Energy 0.422465 Eh
Thermal correction to Enthalpy 0.423409 Eh
Thermal correction to Gibbs Free Energy 0.334822 Eh
Sum of electronic and zero-point Energies -1502.354471 Eh
Sum of electronic and thermal Energies -1502.327114 Eh
Sum of electronic and thermal Enthalpies -1502.326170 Eh
Sum of electronic and thermal Free Energies -1502.414757 Eh

Spin

S^2

S**2 before annihilation = 2.0108

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4619 14.2511 13.7213 20.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4759 -174.9169 -186.7457 -11.8049 -7.4578 -19.6672

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