GENERAL INFO

Title: Ru-3-VAC-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193588
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 24 H 20 N 4 O 4 Ru 1
Calculation type: Single point Structure
Method(s): RTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -1540.69336406 Eh
Zero-point correction 0.401510 Eh
Thermal correction to Energy 0.430946 Eh
Thermal correction to Enthalpy 0.431891 Eh
Thermal correction to Gibbs Free Energy 0.338184 Eh
Sum of electronic and zero-point Energies -1540.291854 Eh
Sum of electronic and thermal Energies -1540.262418 Eh
Sum of electronic and thermal Enthalpies -1540.261474 Eh
Sum of electronic and thermal Free Energies -1540.355180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7726 -0.0648 17.0166 17.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9063 -258.6100 -177.1647 0.7116 3.1714 -0.7081

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