GENERAL INFO

Title: Ru_31a_8_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198745
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H21N5O3Ru
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 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: -1749.37061209 Eh

Spin

S^2

S**2 before annihilation = 2.0113

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5266 8.0955 10.9292 14.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9732 -207.3989 -232.7468 -17.7861 8.0666 -13.8364

JOB |

Energies

Energy Value Units
SCF Done: -1749.37061209 Eh
Zero-point correction 0.450709 Eh
Thermal correction to Energy 0.482147 Eh
Thermal correction to Enthalpy 0.483091 Eh
Thermal correction to Gibbs Free Energy 0.384014 Eh
Sum of electronic and zero-point Energies -1748.919903 Eh
Sum of electronic and thermal Energies -1748.888465 Eh
Sum of electronic and thermal Enthalpies -1748.887521 Eh
Sum of electronic and thermal Free Energies -1748.986598 Eh

Spin

S^2

S**2 before annihilation = 2.0113

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5266 8.0955 10.9292 14.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9733 -207.3988 -232.7468 -17.7861 8.0666 -13.8364

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