GENERAL INFO

Title: Ru_oct_desorbed_1_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198662
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H19N6O5Ru
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: -1877.19882619 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4316 15.6797 17.0123 23.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9303 -191.9964 -283.0575 11.8506 -15.5678 49.2370

JOB |

Energies

Energy Value Units
SCF Done: -1877.19882619 Eh
Zero-point correction 0.429078 Eh
Thermal correction to Energy 0.461769 Eh
Thermal correction to Enthalpy 0.462713 Eh
Thermal correction to Gibbs Free Energy 0.362543 Eh
Sum of electronic and zero-point Energies -1876.769748 Eh
Sum of electronic and thermal Energies -1876.737057 Eh
Sum of electronic and thermal Enthalpies -1876.736113 Eh
Sum of electronic and thermal Free Energies -1876.836283 Eh

Spin

S^2

S**2 before annihilation = 0.7551

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4316 15.6797 17.0123 23.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9303 -191.9964 -283.0575 11.8506 -15.5678 49.2370

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