GENERAL INFO

Title: Ru_3a1_24_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198691
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H18N4O3Ru
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: -1349.73253291 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0175 16.1047 1.8613 16.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1953 -154.9163 -147.2799 0.3149 6.1563 23.7847

JOB |

Energies

Energy Value Units
SCF Done: -1349.73253291 Eh
Zero-point correction 0.359822 Eh
Thermal correction to Energy 0.384636 Eh
Thermal correction to Enthalpy 0.385580 Eh
Thermal correction to Gibbs Free Energy 0.303842 Eh
Sum of electronic and zero-point Energies -1349.372710 Eh
Sum of electronic and thermal Energies -1349.347897 Eh
Sum of electronic and thermal Enthalpies -1349.346953 Eh
Sum of electronic and thermal Free Energies -1349.428691 Eh

Spin

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0175 16.1047 1.8613 16.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1954 -154.9163 -147.2799 0.3149 6.1563 23.7848

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