GENERAL INFO

Title: Ru_31a_7_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198747
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H20N6O3Ru
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: -1765.20886048 Eh

Spin

S^2

S**2 before annihilation = 3.7831

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5117 4.5552 -12.8103 13.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8701 -184.3561 -197.0206 -8.2659 -15.5443 11.4669

JOB |

Energies

Energy Value Units
SCF Done: -1765.20886048 Eh
Zero-point correction 0.438052 Eh
Thermal correction to Energy 0.469789 Eh
Thermal correction to Enthalpy 0.470733 Eh
Thermal correction to Gibbs Free Energy 0.369551 Eh
Sum of electronic and zero-point Energies -1764.770809 Eh
Sum of electronic and thermal Energies -1764.739072 Eh
Sum of electronic and thermal Enthalpies -1764.738127 Eh
Sum of electronic and thermal Free Energies -1764.839309 Eh

Spin

S^2

S**2 before annihilation = 3.7831

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5117 4.5552 -12.8103 13.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8701 -184.3561 -197.0206 -8.2658 -15.5443 11.4669

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