GENERAL INFO

Title: Ru_oct_desorbed_5_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198649
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C26H18N4O5Ru
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: -1690.87796645 Eh

Spin

S^2

S**2 before annihilation = 2.0110

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4094 -5.0827 22.4954 23.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7560 -260.1836 -191.1266 9.7225 -15.0789 51.0489

JOB |

Energies

Energy Value Units
SCF Done: -1690.87796645 Eh
Zero-point correction 0.395861 Eh
Thermal correction to Energy 0.426144 Eh
Thermal correction to Enthalpy 0.427088 Eh
Thermal correction to Gibbs Free Energy 0.331212 Eh
Sum of electronic and zero-point Energies -1690.482106 Eh
Sum of electronic and thermal Energies -1690.451823 Eh
Sum of electronic and thermal Enthalpies -1690.450878 Eh
Sum of electronic and thermal Free Energies -1690.546755 Eh

Spin

S^2

S**2 before annihilation = 2.0110

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4094 -5.0827 22.4954 23.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7558 -260.1835 -191.1266 9.7225 -15.0789 51.0489

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