GENERAL INFO

Title: Ru_31a_18_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198780
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H19N4O4Ru
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: -1540.06684445 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0454 10.7894 10.8339 15.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8170 -223.4021 -188.0979 9.9104 -5.0883 -13.6295

JOB |

Energies

Energy Value Units
SCF Done: -1540.06684445 Eh
Zero-point correction 0.391885 Eh
Thermal correction to Energy 0.419837 Eh
Thermal correction to Enthalpy 0.420781 Eh
Thermal correction to Gibbs Free Energy 0.332460 Eh
Sum of electronic and zero-point Energies -1539.674960 Eh
Sum of electronic and thermal Energies -1539.647007 Eh
Sum of electronic and thermal Enthalpies -1539.646063 Eh
Sum of electronic and thermal Free Energies -1539.734384 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0454 10.7894 10.8339 15.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8170 -223.4021 -188.0979 9.9104 -5.0883 -13.6295

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