GENERAL INFO

Title: Ru_oct_desorbed_3_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198657
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H17N5O5Ru
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: -1706.88998341 Eh

Spin

S^2

S**2 before annihilation = 2.0115

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9760 -5.2004 22.2054 24.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6111 -257.1408 -190.2742 -41.7898 15.2073 12.5932

JOB |

Energies

Energy Value Units
SCF Done: -1706.88998341 Eh
Zero-point correction 0.384152 Eh
Thermal correction to Energy 0.413937 Eh
Thermal correction to Enthalpy 0.414881 Eh
Thermal correction to Gibbs Free Energy 0.321075 Eh
Sum of electronic and zero-point Energies -1706.505831 Eh
Sum of electronic and thermal Energies -1706.476046 Eh
Sum of electronic and thermal Enthalpies -1706.475102 Eh
Sum of electronic and thermal Free Energies -1706.568908 Eh

Spin

S^2

S**2 before annihilation = 2.0115

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9760 -5.2004 22.2054 24.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6112 -257.1408 -190.2743 -41.7897 15.2073 12.5932

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