GENERAL INFO

Title: //tpssh_molsimps Ru_31a_28//tpssh_molsimps/Ru_31a_28 OH//tpssh_molsimps/Ru_31a_28/OH LS Ru_31a_28_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197123
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H18N3O5Ru
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 2

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: -1598.05078867 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9139 10.8120 -1.4730 10.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4103 -170.5275 -256.2851 8.6894 1.1011 0.7948

JOB |

Energies

Energy Value Units
SCF Done: -1598.05078867 Eh
Zero-point correction 0.384759 Eh
Thermal correction to Energy 0.413181 Eh
Thermal correction to Enthalpy 0.414125 Eh
Thermal correction to Gibbs Free Energy 0.323869 Eh
Sum of electronic and zero-point Energies -1597.666030 Eh
Sum of electronic and thermal Energies -1597.637608 Eh
Sum of electronic and thermal Enthalpies -1597.636664 Eh
Sum of electronic and thermal Free Energies -1597.726920 Eh

Spin

S^2

S**2 before annihilation = 0.7570

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9139 10.8120 -1.4730 10.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4103 -170.5275 -256.2851 8.6894 1.1011 0.7948

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