GENERAL INFO

Title: tpssh-Ru-2-H2O-III-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193507
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): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 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: -1877.66699071 Eh
Zero-point correction 0.443110 Eh
Thermal correction to Energy 0.475643 Eh
Thermal correction to Enthalpy 0.476587 Eh
Thermal correction to Gibbs Free Energy 0.378017 Eh
Sum of electronic and zero-point Energies -1877.223880 Eh
Sum of electronic and thermal Energies -1877.191348 Eh
Sum of electronic and thermal Enthalpies -1877.190404 Eh
Sum of electronic and thermal Free Energies -1877.288974 Eh

Spin

S^2

S**2 before annihilation = 0.7561

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0234 -6.3598 11.6708 13.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2377 -275.0077 -171.8548 -9.7479 -1.0081 5.9828

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