GENERAL INFO

Title: Ru_oct_desorbed_1_O6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198664
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H18N6O5Ru
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: 2 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: -1876.13008420 Eh

Spin

S^2

S**2 before annihilation = 2.0151

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.3316 18.5176 18.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4176 -197.5624 -181.8710 -0.0005 -0.0006 14.0202

JOB |

Energies

Energy Value Units
SCF Done: -1876.13008420 Eh
Zero-point correction 0.418443 Eh
Thermal correction to Energy 0.450879 Eh
Thermal correction to Enthalpy 0.451823 Eh
Thermal correction to Gibbs Free Energy 0.352297 Eh
Sum of electronic and zero-point Energies -1875.711641 Eh
Sum of electronic and thermal Energies -1875.679205 Eh
Sum of electronic and thermal Enthalpies -1875.678261 Eh
Sum of electronic and thermal Free Energies -1875.777787 Eh

Spin

S^2

S**2 before annihilation = 2.0151

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.3316 18.5176 18.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4176 -197.5624 -181.8710 -0.0005 -0.0006 14.0202

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