GENERAL INFO

Title: Ru_3a1_29_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198680
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H15N3O5Ru
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: -1443.75402221 Eh

Spin

S^2

S**2 before annihilation = 2.0104

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1343 5.9511 2.0726 6.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8450 -168.4119 -222.9036 9.0272 -19.2001 8.0657

JOB |

Energies

Energy Value Units
SCF Done: -1443.75402221 Eh
Zero-point correction 0.327535 Eh
Thermal correction to Energy 0.352822 Eh
Thermal correction to Enthalpy 0.353766 Eh
Thermal correction to Gibbs Free Energy 0.269377 Eh
Sum of electronic and zero-point Energies -1443.426487 Eh
Sum of electronic and thermal Energies -1443.401200 Eh
Sum of electronic and thermal Enthalpies -1443.400256 Eh
Sum of electronic and thermal Free Energies -1443.484645 Eh

Spin

S^2

S**2 before annihilation = 2.0104

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1343 5.9511 2.0726 6.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8450 -168.4120 -222.9036 9.0272 -19.2001 8.0657

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