GENERAL INFO

Title: Ru_3a1_20_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198697
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H21N5O3Ru
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -1673.06192354 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4992 18.2171 -6.2131 19.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1502 -150.1212 -214.8541 -5.5219 -3.7016 15.4740

JOB |

Energies

Energy Value Units
SCF Done: -1673.06192354 Eh
Zero-point correction 0.440452 Eh
Thermal correction to Energy 0.470553 Eh
Thermal correction to Enthalpy 0.471497 Eh
Thermal correction to Gibbs Free Energy 0.377521 Eh
Sum of electronic and zero-point Energies -1672.621471 Eh
Sum of electronic and thermal Energies -1672.591371 Eh
Sum of electronic and thermal Enthalpies -1672.590427 Eh
Sum of electronic and thermal Free Energies -1672.684402 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4992 18.2171 -6.2132 19.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1502 -150.1213 -214.8541 -5.5219 -3.7016 15.4740

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