GENERAL INFO

Title: Ru-3-OH-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193592
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 24 H 21 N 4 O 5 Ru 1
Calculation type: Single point Structure
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -1616.50751881 Eh
Zero-point correction 0.415181 Eh
Thermal correction to Energy 0.446767 Eh
Thermal correction to Enthalpy 0.447711 Eh
Thermal correction to Gibbs Free Energy 0.349927 Eh
Sum of electronic and zero-point Energies -1616.092338 Eh
Sum of electronic and thermal Energies -1616.060752 Eh
Sum of electronic and thermal Enthalpies -1616.059808 Eh
Sum of electronic and thermal Free Energies -1616.157592 Eh

Spin

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6382 -8.3693 18.9606 21.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9065 -264.8142 -174.0485 -0.2021 5.6553 7.1726

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