GENERAL INFO

Title: //tpssh_molsimps Ru_3a1_13//tpssh_molsimps/Ru_3a1_13 oxo5 Ru_3a1_13_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197214
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: 1 4

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: -1878.58096463 Eh

Spin

S^2

S**2 before annihilation = 3.7739

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0571 24.2844 4.0972 24.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6026 -174.4193 -217.8876 0.3675 -0.6660 23.2907

JOB |

Energies

Energy Value Units
SCF Done: -1878.58096463 Eh
Zero-point correction 0.450470 Eh
Thermal correction to Energy 0.482645 Eh
Thermal correction to Enthalpy 0.483589 Eh
Thermal correction to Gibbs Free Energy 0.384150 Eh
Sum of electronic and zero-point Energies -1878.130495 Eh
Sum of electronic and thermal Energies -1878.098320 Eh
Sum of electronic and thermal Enthalpies -1878.097376 Eh
Sum of electronic and thermal Free Energies -1878.196815 Eh

Spin

S^2

S**2 before annihilation = 3.7739

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0571 24.2844 4.0973 24.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6027 -174.4194 -217.8876 0.3675 -0.6660 23.2906

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