GENERAL INFO

Title: Ru_32a_34_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198729
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C19H13N6O3Ru
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: -1379.97525648 Eh

Spin

S^2

S**2 before annihilation = 2.0112

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7979 16.1949 9.9127 19.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6496 -162.9849 -152.3891 14.8041 35.9894 -13.6544

JOB |

Energies

Energy Value Units
SCF Done: -1379.97525648 Eh
Zero-point correction 0.303151 Eh
Thermal correction to Energy 0.326150 Eh
Thermal correction to Enthalpy 0.327094 Eh
Thermal correction to Gibbs Free Energy 0.249040 Eh
Sum of electronic and zero-point Energies -1379.672105 Eh
Sum of electronic and thermal Energies -1379.649107 Eh
Sum of electronic and thermal Enthalpies -1379.648163 Eh
Sum of electronic and thermal Free Energies -1379.726216 Eh

Spin

S^2

S**2 before annihilation = 2.0112

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7979 16.1949 9.9127 19.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6495 -162.9849 -152.3891 14.8041 35.9894 -13.6544

Report data Creative Commons License
This HTML file Creative Commons License