GENERAL INFO

Title: Ru_3a1_17_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198705
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H21N4O4Ru
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: -1693.72325724 Eh

Spin

S^2

S**2 before annihilation = 0.7535

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8345 8.9672 -8.7962 14.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5564 -232.2487 -195.9217 -17.3803 1.5750 -24.2988

JOB |

Energies

Energy Value Units
SCF Done: -1693.72325724 Eh
Zero-point correction 0.438126 Eh
Thermal correction to Energy 0.468968 Eh
Thermal correction to Enthalpy 0.469912 Eh
Thermal correction to Gibbs Free Energy 0.374079 Eh
Sum of electronic and zero-point Energies -1693.285131 Eh
Sum of electronic and thermal Energies -1693.254290 Eh
Sum of electronic and thermal Enthalpies -1693.253345 Eh
Sum of electronic and thermal Free Energies -1693.349179 Eh

Spin

S^2

S**2 before annihilation = 0.7535

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8345 8.9672 -8.7962 14.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5564 -232.2487 -195.9217 -17.3803 1.5750 -24.2988

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