GENERAL INFO

Title: b3lyp-Ru-2-H2O-II-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193506
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 28 H 20 N 6 O 5 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: 0 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: -1877.76970068 Eh
Zero-point correction 0.442167 Eh
Thermal correction to Energy 0.475190 Eh
Thermal correction to Enthalpy 0.476135 Eh
Thermal correction to Gibbs Free Energy 0.374838 Eh
Sum of electronic and zero-point Energies -1877.327533 Eh
Sum of electronic and thermal Energies -1877.294510 Eh
Sum of electronic and thermal Enthalpies -1877.293566 Eh
Sum of electronic and thermal Free Energies -1877.394863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2294 -4.7419 14.2152 15.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8351 -316.2703 -188.8599 -12.6838 0.5818 3.4355

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