GENERAL INFO

Title: Ru_3a1_20_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198698
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H20N5O3Ru
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: -1672.42170604 Eh

Spin

S^2

S**2 before annihilation = 2.0112

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6925 19.5728 0.1615 19.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7066 -151.5361 -212.1523 -1.5030 -0.0680 17.5332

JOB |

Energies

Energy Value Units
SCF Done: -1672.42170604 Eh
Zero-point correction 0.430163 Eh
Thermal correction to Energy 0.459611 Eh
Thermal correction to Enthalpy 0.460555 Eh
Thermal correction to Gibbs Free Energy 0.366942 Eh
Sum of electronic and zero-point Energies -1671.991543 Eh
Sum of electronic and thermal Energies -1671.962095 Eh
Sum of electronic and thermal Enthalpies -1671.961151 Eh
Sum of electronic and thermal Free Energies -1672.054764 Eh

Spin

S^2

S**2 before annihilation = 2.0112

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6925 19.5728 0.1615 19.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7067 -151.5361 -212.1523 -1.5030 -0.0680 17.5332

Report data Creative Commons License
This HTML file Creative Commons License