GENERAL INFO

Title: Ru-8-VAC-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193625
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 40 H 34 N 8 O 2 Ru 2
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: 4 3

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: -2320.79553483 Eh
Zero-point correction 0.677002 Eh
Thermal correction to Energy 0.720681 Eh
Thermal correction to Enthalpy 0.721625 Eh
Thermal correction to Gibbs Free Energy 0.598497 Eh
Sum of electronic and zero-point Energies -2320.118532 Eh
Sum of electronic and thermal Energies -2320.074854 Eh
Sum of electronic and thermal Enthalpies -2320.073909 Eh
Sum of electronic and thermal Free Energies -2320.197038 Eh

Spin

S^2

S**2 before annihilation = 2.0185

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0431 -0.2221 2.8913 3.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1621 -154.4447 -170.7446 1.8111 -3.1571 -1.3336

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