GENERAL INFO

Title: Ru_oct_desorbed_3_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198656
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H18N5O5Ru
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: -1707.52915506 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0274 -2.9563 19.7049 21.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6380 -255.6131 -185.6022 -42.3018 19.0591 10.3070

JOB |

Energies

Energy Value Units
SCF Done: -1707.52915506 Eh
Zero-point correction 0.394561 Eh
Thermal correction to Energy 0.424985 Eh
Thermal correction to Enthalpy 0.425929 Eh
Thermal correction to Gibbs Free Energy 0.330899 Eh
Sum of electronic and zero-point Energies -1707.134594 Eh
Sum of electronic and thermal Energies -1707.104170 Eh
Sum of electronic and thermal Enthalpies -1707.103226 Eh
Sum of electronic and thermal Free Energies -1707.198256 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0274 -2.9563 19.7049 21.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6379 -255.6131 -185.6022 -42.3018 19.0591 10.3070

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