GENERAL INFO

Title: Ru-6-O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193565
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 23 H 17 N 7 O 1 Ru 1
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: 2 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: -1438.97226074 Eh

Spin

S^2

S**2 before annihilation = 2.0110

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2786 0.0018 4.4169 7.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2212 -91.6020 -163.0459 -0.0172 -33.4559 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1438.97226074 Eh
Zero-point correction 0.372233 Eh
Thermal correction to Energy 0.395914 Eh
Thermal correction to Enthalpy 0.396858 Eh
Thermal correction to Gibbs Free Energy 0.318876 Eh
Sum of electronic and zero-point Energies -1438.600028 Eh
Sum of electronic and thermal Energies -1438.576347 Eh
Sum of electronic and thermal Enthalpies -1438.575402 Eh
Sum of electronic and thermal Free Energies -1438.653385 Eh

Spin

S^2

S**2 before annihilation = 2.0110

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2786 0.0018 4.4169 7.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2211 -91.6018 -163.0458 -0.0172 -33.4558 0.0037

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