GENERAL INFO

Title: Ru_31a_24_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198764
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H18N4O3Ru
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: 1 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: -1349.72633267 Eh

Spin

S^2

S**2 before annihilation = 0.7563

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4328 15.0900 9.6097 18.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1742 -168.5189 -153.2555 -13.6825 2.7265 -6.8321

JOB |

Energies

Energy Value Units
SCF Done: -1349.72633267 Eh
Zero-point correction 0.360123 Eh
Thermal correction to Energy 0.384971 Eh
Thermal correction to Enthalpy 0.385915 Eh
Thermal correction to Gibbs Free Energy 0.304569 Eh
Sum of electronic and zero-point Energies -1349.366210 Eh
Sum of electronic and thermal Energies -1349.341362 Eh
Sum of electronic and thermal Enthalpies -1349.340418 Eh
Sum of electronic and thermal Free Energies -1349.421764 Eh

Spin

S^2

S**2 before annihilation = 0.7563

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4328 15.0900 9.6097 18.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1741 -168.5189 -153.2556 -13.6825 2.7265 -6.8321

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