GENERAL INFO

Title: Ru_31a_22_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198768
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H22N4O3Ru
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 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: -1657.04854905 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3673 1.1806 16.3616 17.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2518 -176.0131 -212.5914 16.6540 -18.1372 -0.8670

JOB |

Energies

Energy Value Units
SCF Done: -1657.04854905 Eh
Zero-point correction 0.453540 Eh
Thermal correction to Energy 0.483570 Eh
Thermal correction to Enthalpy 0.484514 Eh
Thermal correction to Gibbs Free Energy 0.391007 Eh
Sum of electronic and zero-point Energies -1656.595009 Eh
Sum of electronic and thermal Energies -1656.564979 Eh
Sum of electronic and thermal Enthalpies -1656.564035 Eh
Sum of electronic and thermal Free Energies -1656.657542 Eh

Spin

S^2

S**2 before annihilation = 0.7566

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3673 1.1806 16.3616 17.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2518 -176.0131 -212.5914 16.6540 -18.1372 -0.8670

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