GENERAL INFO

Title: Ru_32a_34_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198728
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: 2 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: -1379.75050455 Eh

Spin

S^2

S**2 before annihilation = 3.7642

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1232 13.6681 6.0915 14.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7261 -141.9124 -135.1683 13.6424 37.7644 -9.5769

JOB |

Energies

Energy Value Units
SCF Done: -1379.75050455 Eh
Zero-point correction 0.304204 Eh
Thermal correction to Energy 0.326878 Eh
Thermal correction to Enthalpy 0.327822 Eh
Thermal correction to Gibbs Free Energy 0.251378 Eh
Sum of electronic and zero-point Energies -1379.446300 Eh
Sum of electronic and thermal Energies -1379.423626 Eh
Sum of electronic and thermal Enthalpies -1379.422682 Eh
Sum of electronic and thermal Free Energies -1379.499127 Eh

Spin

S^2

S**2 before annihilation = 3.7642

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1232 13.6681 6.0915 14.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7261 -141.9124 -135.1683 13.6424 37.7644 -9.5769

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