GENERAL INFO

Title: //tpssh_molsimps Ru_3a1_13//tpssh_molsimps/Ru_3a1_13 oxo Ru_3a1_13_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197216
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H20N6O4Ru
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: -1878.76546581 Eh

Spin

S^2

S**2 before annihilation = 2.0107

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0564 18.8542 7.7255 20.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3854 -229.4835 -239.4387 1.3325 -1.1081 28.7121

JOB |

Energies

Energy Value Units
SCF Done: -1878.76546581 Eh
Zero-point correction 0.449790 Eh
Thermal correction to Energy 0.482156 Eh
Thermal correction to Enthalpy 0.483100 Eh
Thermal correction to Gibbs Free Energy 0.384137 Eh
Sum of electronic and zero-point Energies -1878.315676 Eh
Sum of electronic and thermal Energies -1878.283310 Eh
Sum of electronic and thermal Enthalpies -1878.282366 Eh
Sum of electronic and thermal Free Energies -1878.381329 Eh

Spin

S^2

S**2 before annihilation = 2.0107

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0564 18.8542 7.7255 20.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3853 -229.4836 -239.4387 1.3326 -1.1081 28.7121

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