GENERAL INFO

Title: Ru_oct_desorbed_6_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198645
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C22H17N4O5Ru
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: 0 2

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: -1537.85751210 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0553 -9.5884 18.9565 22.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0141 -247.5880 -163.9749 -18.4130 -4.8876 8.6568

JOB |

Energies

Energy Value Units
SCF Done: -1537.85751210 Eh
Zero-point correction 0.360793 Eh
Thermal correction to Energy 0.388473 Eh
Thermal correction to Enthalpy 0.389417 Eh
Thermal correction to Gibbs Free Energy 0.301544 Eh
Sum of electronic and zero-point Energies -1537.496719 Eh
Sum of electronic and thermal Energies -1537.469039 Eh
Sum of electronic and thermal Enthalpies -1537.468095 Eh
Sum of electronic and thermal Free Energies -1537.555968 Eh

Spin

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0553 -9.5884 18.9565 22.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0141 -247.5880 -163.9749 -18.4130 -4.8876 8.6568

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