GENERAL INFO

Title: Ru_3a1_28_oh4_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198684
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H18N3O5Ru
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: -1597.85865362 Eh

Spin

S^2

S**2 before annihilation = 2.0093

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7771 1.4205 3.2477 3.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9384 -147.4271 -236.6325 2.5115 6.4043 25.6936

JOB |

Energies

Energy Value Units
SCF Done: -1597.85865362 Eh
Zero-point correction 0.385998 Eh
Thermal correction to Energy 0.413981 Eh
Thermal correction to Enthalpy 0.414925 Eh
Thermal correction to Gibbs Free Energy 0.325694 Eh
Sum of electronic and zero-point Energies -1597.472655 Eh
Sum of electronic and thermal Energies -1597.444672 Eh
Sum of electronic and thermal Enthalpies -1597.443728 Eh
Sum of electronic and thermal Free Energies -1597.532959 Eh

Spin

S^2

S**2 before annihilation = 2.0093

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7771 1.4205 3.2477 3.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9384 -147.4271 -236.6325 2.5115 6.4043 25.6937

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