GENERAL INFO

Title: Ru_oct_desorbed_2_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198660
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H19N5O5Ru
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: 0 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: -1860.54803096 Eh

Spin

S^2

S**2 before annihilation = 2.0112

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1930 7.2118 23.1559 24.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6285 -215.3162 -262.8526 -8.2999 9.9951 67.9702

JOB |

Energies

Energy Value Units
SCF Done: -1860.54803096 Eh
Zero-point correction 0.430752 Eh
Thermal correction to Energy 0.463208 Eh
Thermal correction to Enthalpy 0.464152 Eh
Thermal correction to Gibbs Free Energy 0.363919 Eh
Sum of electronic and zero-point Energies -1860.117279 Eh
Sum of electronic and thermal Energies -1860.084823 Eh
Sum of electronic and thermal Enthalpies -1860.083879 Eh
Sum of electronic and thermal Free Energies -1860.184112 Eh

Spin

S^2

S**2 before annihilation = 2.0112

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1930 7.2118 23.1559 24.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6285 -215.3162 -262.8527 -8.2998 9.9951 67.9701

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