GENERAL INFO

Title: Ru_3a1_9_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198672
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C26H20N5O3Ru
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 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: -1596.34402976 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2906 6.4256 -6.7531 9.8854

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6160 -191.0804 -203.5777 15.1319 -9.4680 -18.6947

JOB |

Energies

Energy Value Units
SCF Done: -1596.34402976 Eh
Zero-point correction 0.415108 Eh
Thermal correction to Energy 0.444014 Eh
Thermal correction to Enthalpy 0.444958 Eh
Thermal correction to Gibbs Free Energy 0.354531 Eh
Sum of electronic and zero-point Energies -1595.928921 Eh
Sum of electronic and thermal Energies -1595.900016 Eh
Sum of electronic and thermal Enthalpies -1595.899072 Eh
Sum of electronic and thermal Free Energies -1595.989499 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2906 6.4256 -6.7531 9.8854

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6160 -191.0803 -203.5777 15.1319 -9.4680 -18.6947

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