GENERAL INFO

Title: Ru_3a1_2_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198700
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C32H24N6ORu
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: 2 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: -1731.41678120 Eh

Spin

S^2

S**2 before annihilation = 2.0112

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9267 -6.1818 10.0701 12.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9488 -117.8101 -182.8573 -1.7519 0.0108 0.2217

JOB |

Energies

Energy Value Units
SCF Done: -1731.41678120 Eh
Zero-point correction 0.497687 Eh
Thermal correction to Energy 0.529266 Eh
Thermal correction to Enthalpy 0.530210 Eh
Thermal correction to Gibbs Free Energy 0.432877 Eh
Sum of electronic and zero-point Energies -1730.919095 Eh
Sum of electronic and thermal Energies -1730.887515 Eh
Sum of electronic and thermal Enthalpies -1730.886571 Eh
Sum of electronic and thermal Free Energies -1730.983905 Eh

Spin

S^2

S**2 before annihilation = 2.0112

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9267 -6.1818 10.0702 12.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9487 -117.8100 -182.8573 -1.7518 0.0108 0.2217

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