GENERAL INFO

Title: Ru_oct_desorbed_5_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198648
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C26H19N4O5Ru
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 2

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: -1691.51870327 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1555 -2.6031 19.6905 20.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4252 -262.3405 -189.6915 3.8127 -14.8178 47.3076

JOB |

Energies

Energy Value Units
SCF Done: -1691.51870327 Eh
Zero-point correction 0.407050 Eh
Thermal correction to Energy 0.437554 Eh
Thermal correction to Enthalpy 0.438498 Eh
Thermal correction to Gibbs Free Energy 0.343002 Eh
Sum of electronic and zero-point Energies -1691.111653 Eh
Sum of electronic and thermal Energies -1691.081150 Eh
Sum of electronic and thermal Enthalpies -1691.080205 Eh
Sum of electronic and thermal Free Energies -1691.175702 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1554 -2.6031 19.6905 20.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4252 -262.3405 -189.6915 3.8127 -14.8178 47.3076

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