GENERAL INFO

Title: Ru_32a_32_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198735
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H14N6O3Ru
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: -1456.92742245 Eh

Spin

S^2

S**2 before annihilation = 2.0117

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6233 1.9841 9.6114 10.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0954 -185.3959 -177.9470 -6.5923 27.0086 -12.3371

JOB |

Energies

Energy Value Units
SCF Done: -1456.92742245 Eh
Zero-point correction 0.324467 Eh
Thermal correction to Energy 0.348866 Eh
Thermal correction to Enthalpy 0.349810 Eh
Thermal correction to Gibbs Free Energy 0.267636 Eh
Sum of electronic and zero-point Energies -1456.602956 Eh
Sum of electronic and thermal Energies -1456.578556 Eh
Sum of electronic and thermal Enthalpies -1456.577612 Eh
Sum of electronic and thermal Free Energies -1456.659786 Eh

Spin

S^2

S**2 before annihilation = 2.0117

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6233 1.9841 9.6115 10.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0954 -185.3959 -177.9470 -6.5923 27.0085 -12.3371

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