GENERAL INFO

Title: Ru_3a1_22_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198696
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H21N4O3Ru
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 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: -1656.41387399 Eh

Spin

S^2

S**2 before annihilation = 2.0110

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 17.0716 -0.1961 17.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6517 -148.9344 -213.5409 -0.2220 -0.2895 18.6921

JOB |

Energies

Energy Value Units
SCF Done: -1656.41387399 Eh
Zero-point correction 0.442743 Eh
Thermal correction to Energy 0.472286 Eh
Thermal correction to Enthalpy 0.473230 Eh
Thermal correction to Gibbs Free Energy 0.380112 Eh
Sum of electronic and zero-point Energies -1655.971131 Eh
Sum of electronic and thermal Energies -1655.941588 Eh
Sum of electronic and thermal Enthalpies -1655.940644 Eh
Sum of electronic and thermal Free Energies -1656.033762 Eh

Spin

S^2

S**2 before annihilation = 2.0110

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 17.0716 -0.1961 17.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6516 -148.9343 -213.5409 -0.2220 -0.2895 18.6921

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