GENERAL INFO

Title: Ru_3a1_28_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198683
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H17N3O5Ru
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: -1597.41325164 Eh

Spin

S^2

S**2 before annihilation = 2.0102

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0851 2.5513 5.0675 5.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1809 -181.2689 -249.1003 -0.2272 0.9666 24.7011

JOB |

Energies

Energy Value Units
SCF Done: -1597.41325164 Eh
Zero-point correction 0.374108 Eh
Thermal correction to Energy 0.402078 Eh
Thermal correction to Enthalpy 0.403022 Eh
Thermal correction to Gibbs Free Energy 0.312488 Eh
Sum of electronic and zero-point Energies -1597.039144 Eh
Sum of electronic and thermal Energies -1597.011174 Eh
Sum of electronic and thermal Enthalpies -1597.010229 Eh
Sum of electronic and thermal Free Energies -1597.100764 Eh

Spin

S^2

S**2 before annihilation = 2.0102

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0851 2.5514 5.0675 5.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1809 -181.2689 -249.1003 -0.2272 0.9666 24.7011

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