GENERAL INFO

Title: Ru_3a1_23_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198694
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H19N4O3Ru
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 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: -1502.75282371 Eh

Spin

S^2

S**2 before annihilation = 2.0111

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9377 15.3966 3.8829 17.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0030 -158.7716 -180.9088 3.5858 3.3281 22.4798

JOB |

Energies

Energy Value Units
SCF Done: -1502.75282371 Eh
Zero-point correction 0.395811 Eh
Thermal correction to Energy 0.422885 Eh
Thermal correction to Enthalpy 0.423829 Eh
Thermal correction to Gibbs Free Energy 0.336201 Eh
Sum of electronic and zero-point Energies -1502.357012 Eh
Sum of electronic and thermal Energies -1502.329939 Eh
Sum of electronic and thermal Enthalpies -1502.328994 Eh
Sum of electronic and thermal Free Energies -1502.416623 Eh

Spin

S^2

S**2 before annihilation = 2.0111

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9377 15.3966 3.8828 17.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0030 -158.7716 -180.9088 3.5858 3.3281 22.4798

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