GENERAL INFO

Title: Ru-7-OOH-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193549
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 27 H 20 N 5 O 6 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: -1860.12434963 Eh
Zero-point correction 0.433126 Eh
Thermal correction to Energy 0.466237 Eh
Thermal correction to Enthalpy 0.467181 Eh
Thermal correction to Gibbs Free Energy 0.366838 Eh
Sum of electronic and zero-point Energies -1859.691224 Eh
Sum of electronic and thermal Energies -1859.658113 Eh
Sum of electronic and thermal Enthalpies -1859.657168 Eh
Sum of electronic and thermal Free Energies -1859.757512 Eh

Spin

S^2

S**2 before annihilation = 0.7545

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.6657 -15.4715 21.4656 34.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.1990 -174.0372 -203.4130 -22.2168 -14.1396 17.3142

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