GENERAL INFO

Title: Ru_31a_27_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198762
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H14N4O5Ru
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: 0 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: -1459.76091507 Eh

Spin

S^2

S**2 before annihilation = 2.0107

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6413 14.2007 0.9245 15.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3052 -163.3681 -230.4575 -0.7268 11.1884 3.7164

JOB |

Energies

Energy Value Units
SCF Done: -1459.76091507 Eh
Zero-point correction 0.314461 Eh
Thermal correction to Energy 0.339883 Eh
Thermal correction to Enthalpy 0.340827 Eh
Thermal correction to Gibbs Free Energy 0.255859 Eh
Sum of electronic and zero-point Energies -1459.446454 Eh
Sum of electronic and thermal Energies -1459.421032 Eh
Sum of electronic and thermal Enthalpies -1459.420088 Eh
Sum of electronic and thermal Free Energies -1459.505056 Eh

Spin

S^2

S**2 before annihilation = 2.0107

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6413 14.2007 0.9245 15.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3052 -163.3681 -230.4575 -0.7268 11.1883 3.7164

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