GENERAL INFO

Title: //tpssh_molsimps Ru_31a_24//tpssh_molsimps/Ru_31a_24 VAC//tpssh_molsimps/Ru_31a_24/VAC LS Ru_31a_24_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197184
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H17N4O2Ru
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 1

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: -1273.89662302 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0724 15.3578 5.7120 16.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5667 -170.9280 -143.1539 -18.2246 -5.9837 -14.8167

JOB |

Energies

Energy Value Units
SCF Done: -1273.89662302 Eh
Zero-point correction 0.345701 Eh
Thermal correction to Energy 0.368654 Eh
Thermal correction to Enthalpy 0.369598 Eh
Thermal correction to Gibbs Free Energy 0.292300 Eh
Sum of electronic and zero-point Energies -1273.550922 Eh
Sum of electronic and thermal Energies -1273.527969 Eh
Sum of electronic and thermal Enthalpies -1273.527025 Eh
Sum of electronic and thermal Free Energies -1273.604323 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0724 15.3578 5.7120 16.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5667 -170.9281 -143.1539 -18.2246 -5.9837 -14.8167

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