GENERAL INFO

Title: tpssh-Ru-9-OOH-LS-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193639
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C37H36N7O2Ru
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: 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: -2059.19933430 Eh
Zero-point correction 0.666882 Eh
Thermal correction to Energy 0.709356 Eh
Thermal correction to Enthalpy 0.710300 Eh
Thermal correction to Gibbs Free Energy 0.589042 Eh
Sum of electronic and zero-point Energies -2058.532452 Eh
Sum of electronic and thermal Energies -2058.489978 Eh
Sum of electronic and thermal Enthalpies -2058.489034 Eh
Sum of electronic and thermal Free Energies -2058.610292 Eh

Spin

S^2

S**2 before annihilation = 0.7561

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0881 -7.7305 -4.0954 9.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0636 -149.6771 -206.8631 43.2444 7.2958 -13.2458

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