GENERAL INFO

Title: Ru_31a_15_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198786
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H20N5O4Ru
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: -1709.73810821 Eh

Spin

S^2

S**2 before annihilation = 0.7552

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4567 11.1685 10.9715 16.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9521 -242.1854 -202.0161 -4.6887 -13.8762 2.5578

JOB |

Energies

Energy Value Units
SCF Done: -1709.73810821 Eh
Zero-point correction 0.425764 Eh
Thermal correction to Energy 0.456254 Eh
Thermal correction to Enthalpy 0.457198 Eh
Thermal correction to Gibbs Free Energy 0.362854 Eh
Sum of electronic and zero-point Energies -1709.312344 Eh
Sum of electronic and thermal Energies -1709.281854 Eh
Sum of electronic and thermal Enthalpies -1709.280910 Eh
Sum of electronic and thermal Free Energies -1709.375254 Eh

Spin

S^2

S**2 before annihilation = 0.7552

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4567 11.1685 10.9715 16.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9521 -242.1854 -202.0161 -4.6887 -13.8762 2.5578

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