GENERAL INFO

Title: Ru_3a1_27_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198687
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H14N4O5Ru
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: -1459.76204044 Eh

Spin

S^2

S**2 before annihilation = 2.0107

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5699 8.2468 -0.2331 8.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9895 -168.8178 -221.4428 -13.4802 23.8616 8.0122

JOB |

Energies

Energy Value Units
SCF Done: -1459.76204044 Eh
Zero-point correction 0.315005 Eh
Thermal correction to Energy 0.340144 Eh
Thermal correction to Enthalpy 0.341088 Eh
Thermal correction to Gibbs Free Energy 0.257152 Eh
Sum of electronic and zero-point Energies -1459.447036 Eh
Sum of electronic and thermal Energies -1459.421897 Eh
Sum of electronic and thermal Enthalpies -1459.420952 Eh
Sum of electronic and thermal Free Energies -1459.504888 Eh

Spin

S^2

S**2 before annihilation = 2.0107

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5699 8.2469 -0.2331 8.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9894 -168.8178 -221.4428 -13.4803 23.8616 8.0122

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