GENERAL INFO

Title: Ru_41a_2_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198668
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H19N5ORu
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: -1559.43854172 Eh

Spin

S^2

S**2 before annihilation = 3.7942

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1088 -4.0256 -0.7879 8.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2692 -151.7861 -147.5535 33.3960 6.4145 -1.4423

JOB |

Energies

Energy Value Units
SCF Done: -1559.43854172 Eh
Zero-point correction 0.413702 Eh
Thermal correction to Energy 0.440630 Eh
Thermal correction to Enthalpy 0.441574 Eh
Thermal correction to Gibbs Free Energy 0.356674 Eh
Sum of electronic and zero-point Energies -1559.024840 Eh
Sum of electronic and thermal Energies -1558.997912 Eh
Sum of electronic and thermal Enthalpies -1558.996968 Eh
Sum of electronic and thermal Free Energies -1559.081867 Eh

Spin

S^2

S**2 before annihilation = 3.7942

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1088 -4.0255 -0.7879 8.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2692 -151.7862 -147.5536 33.3959 6.4145 -1.4423

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