GENERAL INFO

Title: Ru_oct_desorbed_2_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198659
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H20N5O5Ru
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: -1861.19054960 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6914 13.0940 17.4927 21.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6220 -188.2360 -286.1642 -9.5408 13.3417 49.6642

JOB |

Energies

Energy Value Units
SCF Done: -1861.19054960 Eh
Zero-point correction 0.441646 Eh
Thermal correction to Energy 0.474433 Eh
Thermal correction to Enthalpy 0.475378 Eh
Thermal correction to Gibbs Free Energy 0.374842 Eh
Sum of electronic and zero-point Energies -1860.748903 Eh
Sum of electronic and thermal Energies -1860.716116 Eh
Sum of electronic and thermal Enthalpies -1860.715172 Eh
Sum of electronic and thermal Free Energies -1860.815708 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6914 13.0940 17.4927 21.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6220 -188.2361 -286.1642 -9.5407 13.3417 49.6642

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