GENERAL INFO

Title: Ru_oct_desorbed_1_oh4_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198666
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H19N6O5Ru
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: -1876.99448275 Eh

Spin

S^2

S**2 before annihilation = 2.0097

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7005 -2.1845 19.1206 20.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4671 -254.6190 -186.0358 -16.4877 12.0177 36.9253

JOB |

Energies

Energy Value Units
SCF Done: -1876.99448275 Eh
Zero-point correction 0.429077 Eh
Thermal correction to Energy 0.462063 Eh
Thermal correction to Enthalpy 0.463007 Eh
Thermal correction to Gibbs Free Energy 0.361776 Eh
Sum of electronic and zero-point Energies -1876.565405 Eh
Sum of electronic and thermal Energies -1876.532420 Eh
Sum of electronic and thermal Enthalpies -1876.531476 Eh
Sum of electronic and thermal Free Energies -1876.632707 Eh

Spin

S^2

S**2 before annihilation = 2.0097

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7005 -2.1845 19.1206 20.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4671 -254.6190 -186.0358 -16.4877 12.0177 36.9253

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