GENERAL INFO

Title: b3lyp-Ru-9-OOH-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193499
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 37 H 36 N 7 O 2 Ru 1
Calculation type: Single point Structure
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 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: -2059.07501721 Eh
Zero-point correction 0.668353 Eh
Thermal correction to Energy 0.710730 Eh
Thermal correction to Enthalpy 0.711675 Eh
Thermal correction to Gibbs Free Energy 0.590430 Eh
Sum of electronic and zero-point Energies -2058.406664 Eh
Sum of electronic and thermal Energies -2058.364287 Eh
Sum of electronic and thermal Enthalpies -2058.363343 Eh
Sum of electronic and thermal Free Energies -2058.484587 Eh

Spin

S^2

S**2 before annihilation = 0.7555

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6563 -8.6004 -5.3113 10.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0442 -162.9575 -208.1741 45.2026 6.9162 -15.4223

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