GENERAL INFO

Title: Ru_32a_32_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198733
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H15N6O3Ru
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: -1457.56088055 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4499 -2.4164 6.8064 8.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4146 -188.9415 -170.3185 -1.8936 -21.3367 11.3705

JOB |

Energies

Energy Value Units
SCF Done: -1457.56088055 Eh
Zero-point correction 0.335221 Eh
Thermal correction to Energy 0.360159 Eh
Thermal correction to Enthalpy 0.361103 Eh
Thermal correction to Gibbs Free Energy 0.279302 Eh
Sum of electronic and zero-point Energies -1457.225660 Eh
Sum of electronic and thermal Energies -1457.200721 Eh
Sum of electronic and thermal Enthalpies -1457.199777 Eh
Sum of electronic and thermal Free Energies -1457.281578 Eh

Spin

S^2

S**2 before annihilation = 0.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4499 -2.4164 6.8064 8.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4146 -188.9415 -170.3185 -1.8936 -21.3367 11.3705

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