GENERAL INFO

Title: Ru_3a1_24_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198692
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H17N4O3Ru
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: -1349.09253405 Eh

Spin

S^2

S**2 before annihilation = 2.0110

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1750 16.4367 5.1553 17.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6929 -151.2261 -151.5663 0.7434 -0.1546 21.9503

JOB |

Energies

Energy Value Units
SCF Done: -1349.09253405 Eh
Zero-point correction 0.348714 Eh
Thermal correction to Energy 0.373333 Eh
Thermal correction to Enthalpy 0.374277 Eh
Thermal correction to Gibbs Free Energy 0.291566 Eh
Sum of electronic and zero-point Energies -1348.743820 Eh
Sum of electronic and thermal Energies -1348.719202 Eh
Sum of electronic and thermal Enthalpies -1348.718257 Eh
Sum of electronic and thermal Free Energies -1348.800968 Eh

Spin

S^2

S**2 before annihilation = 2.0110

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1750 16.4367 5.1553 17.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6930 -151.2261 -151.5663 0.7434 -0.1546 21.9503

Report data Creative Commons License
This HTML file Creative Commons License