GENERAL INFO

Title: Ru_32a_32_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198734
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H14N6O3Ru
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 4

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: -1456.75415525 Eh

Spin

S^2

S**2 before annihilation = 3.7841

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3266 0.5502 7.0514 10.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7349 -158.6676 -168.2994 -4.3573 30.1635 -10.1042

JOB |

Energies

Energy Value Units
SCF Done: -1456.75415525 Eh
Zero-point correction 0.325062 Eh
Thermal correction to Energy 0.349702 Eh
Thermal correction to Enthalpy 0.350646 Eh
Thermal correction to Gibbs Free Energy 0.268157 Eh
Sum of electronic and zero-point Energies -1456.429093 Eh
Sum of electronic and thermal Energies -1456.404453 Eh
Sum of electronic and thermal Enthalpies -1456.403509 Eh
Sum of electronic and thermal Free Energies -1456.485998 Eh

Spin

S^2

S**2 before annihilation = 3.7841

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3266 0.5502 7.0514 10.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7349 -158.6677 -168.2994 -4.3573 30.1635 -10.1042

Report data Creative Commons License
This HTML file Creative Commons License