GENERAL INFO

Title: Ru_31a_12_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198794
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H19N4O3Ru
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: -1426.67380343 Eh

Spin

S^2

S**2 before annihilation = 0.7558

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3697 -2.2938 9.9961 10.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3408 -188.2701 -179.8004 3.5915 3.8446 -0.6850

JOB |

Energies

Energy Value Units
SCF Done: -1426.67380343 Eh
Zero-point correction 0.380599 Eh
Thermal correction to Energy 0.407113 Eh
Thermal correction to Enthalpy 0.408057 Eh
Thermal correction to Gibbs Free Energy 0.322135 Eh
Sum of electronic and zero-point Energies -1426.293205 Eh
Sum of electronic and thermal Energies -1426.266691 Eh
Sum of electronic and thermal Enthalpies -1426.265746 Eh
Sum of electronic and thermal Free Energies -1426.351668 Eh

Spin

S^2

S**2 before annihilation = 0.7558

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3697 -2.2938 9.9961 10.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3408 -188.2701 -179.8004 3.5915 3.8446 -0.6850

Report data Creative Commons License
This HTML file Creative Commons License