GENERAL INFO

Title: Ru-1-O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193628
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 30 H 20 N 4 O 5 Ru 1
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 4

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: -1844.32513892 Eh

Spin

S^2

S**2 before annihilation = 3.7674

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6583 16.1265 11.8653 20.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1832 -222.0284 -209.6941 5.2126 -0.6990 51.0308

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Energies

Energy Value Units
SCF Done: -1844.32513892 Eh
Zero-point correction 0.443157 Eh
Thermal correction to Energy 0.475643 Eh
Thermal correction to Enthalpy 0.476587 Eh
Thermal correction to Gibbs Free Energy 0.376627 Eh
Sum of electronic and zero-point Energies -1843.881982 Eh
Sum of electronic and thermal Energies -1843.849496 Eh
Sum of electronic and thermal Enthalpies -1843.848551 Eh
Sum of electronic and thermal Free Energies -1843.948512 Eh

Spin

S^2

S**2 before annihilation = 3.7674

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6583 16.1264 11.8653 20.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1831 -222.0284 -209.6940 5.2125 -0.6990 51.0308

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