GENERAL INFO

Title: Ru_3a1_8_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198676
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H21N5O3Ru
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: -1749.37002367 Eh

Spin

S^2

S**2 before annihilation = 2.0110

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0623 7.5899 9.4267 12.2769

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7274 -198.0489 -239.7125 -2.3549 -0.6711 10.6251

JOB |

Energies

Energy Value Units
SCF Done: -1749.37002367 Eh
Zero-point correction 0.450701 Eh
Thermal correction to Energy 0.481889 Eh
Thermal correction to Enthalpy 0.482833 Eh
Thermal correction to Gibbs Free Energy 0.385751 Eh
Sum of electronic and zero-point Energies -1748.919323 Eh
Sum of electronic and thermal Energies -1748.888135 Eh
Sum of electronic and thermal Enthalpies -1748.887191 Eh
Sum of electronic and thermal Free Energies -1748.984273 Eh

Spin

S^2

S**2 before annihilation = 2.0110

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0622 7.5899 9.4267 12.2769

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7274 -198.0489 -239.7125 -2.3549 -0.6711 10.6251

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