GENERAL INFO

Title: Ru_32a_32_oh4_LSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198736
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H15N6O3Ru
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: -1457.38916471 Eh

Spin

S^2

S**2 before annihilation = 2.0139

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7167 -0.8341 4.9933 10.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9735 -155.0496 -158.1822 -7.6369 21.6008 -6.7593

JOB |

Energies

Energy Value Units
SCF Done: -1457.38916471 Eh
Zero-point correction 0.336965 Eh
Thermal correction to Energy 0.361402 Eh
Thermal correction to Enthalpy 0.362346 Eh
Thermal correction to Gibbs Free Energy 0.282390 Eh
Sum of electronic and zero-point Energies -1457.052200 Eh
Sum of electronic and thermal Energies -1457.027762 Eh
Sum of electronic and thermal Enthalpies -1457.026818 Eh
Sum of electronic and thermal Free Energies -1457.106775 Eh

Spin

S^2

S**2 before annihilation = 2.0139

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7167 -0.8341 4.9933 10.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9735 -155.0496 -158.1822 -7.6369 21.6008 -6.7593

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