GENERAL INFO

Title: //tpssh_molsimps Ru_3a1_19//tpssh_molsimps/Ru_3a1_19 oxo Ru_3a1_19_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197026
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H19N6O3Ru
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 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: -1688.42832258 Eh

Spin

S^2

S**2 before annihilation = 2.0113

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5811 21.6925 -5.0947 22.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4244 -150.1867 -215.5140 -0.6383 2.8972 13.3991

JOB |

Energies

Energy Value Units
SCF Done: -1688.42832258 Eh
Zero-point correction 0.417075 Eh
Thermal correction to Energy 0.446722 Eh
Thermal correction to Enthalpy 0.447666 Eh
Thermal correction to Gibbs Free Energy 0.352781 Eh
Sum of electronic and zero-point Energies -1688.011247 Eh
Sum of electronic and thermal Energies -1687.981601 Eh
Sum of electronic and thermal Enthalpies -1687.980657 Eh
Sum of electronic and thermal Free Energies -1688.075542 Eh

Spin

S^2

S**2 before annihilation = 2.0113

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5811 21.6925 -5.0947 22.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4243 -150.1867 -215.5139 -0.6383 2.8972 13.3992

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