GENERAL INFO

Title: Ru-1-OOH-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193634
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 30 H 21 N 4 O 6 Ru 1
Calculation type: Single point TS
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: -1920.32745988 Eh
Zero-point correction 0.457819 Eh
Thermal correction to Energy 0.491521 Eh
Thermal correction to Enthalpy 0.492465 Eh
Thermal correction to Gibbs Free Energy 0.390790 Eh
Sum of electronic and zero-point Energies -1919.869640 Eh
Sum of electronic and thermal Energies -1919.835939 Eh
Sum of electronic and thermal Enthalpies -1919.834995 Eh
Sum of electronic and thermal Free Energies -1919.936670 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2726 -5.6166 22.1713 23.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7971 -288.0543 -215.3020 -2.2880 1.3559 21.3375

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