GENERAL INFO

Title: Ru_31a_10_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198799
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H22N4O3Ru
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: -1733.36320121 Eh

Spin

S^2

S**2 before annihilation = 2.0106

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0124 10.2364 -8.6507 13.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6581 -225.8721 -223.4400 -9.9398 7.4278 1.2392

JOB |

Energies

Energy Value Units
SCF Done: -1733.36320122 Eh
Zero-point correction 0.463882 Eh
Thermal correction to Energy 0.495051 Eh
Thermal correction to Enthalpy 0.495995 Eh
Thermal correction to Gibbs Free Energy 0.399044 Eh
Sum of electronic and zero-point Energies -1732.899320 Eh
Sum of electronic and thermal Energies -1732.868150 Eh
Sum of electronic and thermal Enthalpies -1732.867206 Eh
Sum of electronic and thermal Free Energies -1732.964157 Eh

Spin

S^2

S**2 before annihilation = 2.0106

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0124 10.2364 -8.6507 13.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6581 -225.8721 -223.4400 -9.9398 7.4278 1.2392

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