GENERAL INFO

Title: Ru_oct_desorbed_1_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198665
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: 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: -1876.55543341 Eh

Spin

S^2

S**2 before annihilation = 2.0115

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3903 9.7666 23.6622 25.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0540 -216.9456 -262.3944 -1.2776 1.8560 66.0348

JOB |

Energies

Energy Value Units
SCF Done: -1876.55543341 Eh
Zero-point correction 0.418494 Eh
Thermal correction to Energy 0.450732 Eh
Thermal correction to Enthalpy 0.451676 Eh
Thermal correction to Gibbs Free Energy 0.352558 Eh
Sum of electronic and zero-point Energies -1876.136940 Eh
Sum of electronic and thermal Energies -1876.104702 Eh
Sum of electronic and thermal Enthalpies -1876.103758 Eh
Sum of electronic and thermal Free Energies -1876.202875 Eh

Spin

S^2

S**2 before annihilation = 2.0115

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3903 9.7666 23.6622 25.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0542 -216.9455 -262.3942 -1.2776 1.8560 66.0348

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