GENERAL INFO

Title: Ru_32a_33_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198731
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C22H15N6O4Ru
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: -1570.95225731 Eh

Spin

S^2

S**2 before annihilation = 0.7567

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4973 8.7114 9.4241 14.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2080 -223.3023 -182.3912 3.2543 -21.4237 -20.2660

JOB |

Energies

Energy Value Units
SCF Done: -1570.95225731 Eh
Zero-point correction 0.346252 Eh
Thermal correction to Energy 0.372639 Eh
Thermal correction to Enthalpy 0.373583 Eh
Thermal correction to Gibbs Free Energy 0.289176 Eh
Sum of electronic and zero-point Energies -1570.606006 Eh
Sum of electronic and thermal Energies -1570.579618 Eh
Sum of electronic and thermal Enthalpies -1570.578674 Eh
Sum of electronic and thermal Free Energies -1570.663081 Eh

Spin

S^2

S**2 before annihilation = 0.7567

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4973 8.7114 9.4241 14.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2080 -223.3023 -182.3912 3.2543 -21.4237 -20.2660

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