GENERAL INFO

Title: b3lyp-Ru-9-OOHREDOXED-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193497
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): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

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: -2059.22985936 Eh
Zero-point correction 0.667604 Eh
Thermal correction to Energy 0.710045 Eh
Thermal correction to Enthalpy 0.710989 Eh
Thermal correction to Gibbs Free Energy 0.590525 Eh
Sum of electronic and zero-point Energies -2058.562255 Eh
Sum of electronic and thermal Energies -2058.519815 Eh
Sum of electronic and thermal Enthalpies -2058.518871 Eh
Sum of electronic and thermal Free Energies -2058.639335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1391 -12.4008 -8.6529 16.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7601 -204.2087 -234.8555 45.9124 11.1543 -24.9717

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