GENERAL INFO

Title: Ru-9-OH-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193561
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 37 H 36 N 7 O 1 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: 2 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: -1984.05245768 Eh
Zero-point correction 0.663735 Eh
Thermal correction to Energy 0.705050 Eh
Thermal correction to Enthalpy 0.705994 Eh
Thermal correction to Gibbs Free Energy 0.587677 Eh
Sum of electronic and zero-point Energies -1983.388723 Eh
Sum of electronic and thermal Energies -1983.347408 Eh
Sum of electronic and thermal Enthalpies -1983.346464 Eh
Sum of electronic and thermal Free Energies -1983.464781 Eh

Spin

S^2

S**2 before annihilation = 0.7566

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0951 -1.6611 -5.6299 7.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0262 -115.3129 -211.6989 5.3885 12.5305 -1.6470

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