GENERAL INFO

Title: Ru_3a1_17_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198706
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H20N4O4Ru
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: -1693.08892003 Eh

Spin

S^2

S**2 before annihilation = 2.0099

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0857 10.6568 11.3046 16.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8916 -233.8825 -204.0141 8.7314 -0.8884 20.9819

JOB |

Energies

Energy Value Units
SCF Done: -1693.08892003 Eh
Zero-point correction 0.427948 Eh
Thermal correction to Energy 0.458038 Eh
Thermal correction to Enthalpy 0.458983 Eh
Thermal correction to Gibbs Free Energy 0.364770 Eh
Sum of electronic and zero-point Energies -1692.660972 Eh
Sum of electronic and thermal Energies -1692.630882 Eh
Sum of electronic and thermal Enthalpies -1692.629938 Eh
Sum of electronic and thermal Free Energies -1692.724150 Eh

Spin

S^2

S**2 before annihilation = 2.0099

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0857 10.6568 11.3046 16.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8916 -233.8825 -204.0141 8.7314 -0.8884 20.9818

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