GENERAL INFO

Title: Ru_3a1_9_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198674
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C26H19N5O3Ru
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: -1595.70966745 Eh

Spin

S^2

S**2 before annihilation = 2.0110

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5881 8.4424 9.6024 12.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5730 -191.2898 -209.1341 -12.7951 -5.4740 13.8889

JOB |

Energies

Energy Value Units
SCF Done: -1595.70966745 Eh
Zero-point correction 0.404258 Eh
Thermal correction to Energy 0.432760 Eh
Thermal correction to Enthalpy 0.433705 Eh
Thermal correction to Gibbs Free Energy 0.342197 Eh
Sum of electronic and zero-point Energies -1595.305409 Eh
Sum of electronic and thermal Energies -1595.276907 Eh
Sum of electronic and thermal Enthalpies -1595.275963 Eh
Sum of electronic and thermal Free Energies -1595.367470 Eh

Spin

S^2

S**2 before annihilation = 2.0110

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5881 8.4424 9.6024 12.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5731 -191.2898 -209.1341 -12.7950 -5.4740 13.8888

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