GENERAL INFO

Title: Ru_31a_22_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198769
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: -1656.41063357 Eh

Spin

S^2

S**2 before annihilation = 2.0108

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7891 1.7194 17.6142 18.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9527 -182.5889 -208.4051 9.6972 -20.9516 -6.4334

JOB |

Energies

Energy Value Units
SCF Done: -1656.41063357 Eh
Zero-point correction 0.442501 Eh
Thermal correction to Energy 0.472291 Eh
Thermal correction to Enthalpy 0.473235 Eh
Thermal correction to Gibbs Free Energy 0.378613 Eh
Sum of electronic and zero-point Energies -1655.968133 Eh
Sum of electronic and thermal Energies -1655.938343 Eh
Sum of electronic and thermal Enthalpies -1655.937399 Eh
Sum of electronic and thermal Free Energies -1656.032021 Eh

Spin

S^2

S**2 before annihilation = 2.0108

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7891 1.7194 17.6142 18.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9528 -182.5888 -208.4051 9.6972 -20.9516 -6.4334

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