GENERAL INFO

Title: //tpssh_molsimps Ru_31a_27//tpssh_molsimps/Ru_31a_27 OH//tpssh_molsimps/Ru_31a_27/OH LS Ru_31a_27_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197236
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H15N4O5Ru
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 2

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: -1460.39963428 Eh

Spin

S^2

S**2 before annihilation = 0.7561

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2812 12.4307 -0.6034 14.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9685 -151.9469 -237.3977 -1.9248 7.4795 -2.9840

JOB |

Energies

Energy Value Units
SCF Done: -1460.39963428 Eh
Zero-point correction 0.325815 Eh
Thermal correction to Energy 0.351352 Eh
Thermal correction to Enthalpy 0.352296 Eh
Thermal correction to Gibbs Free Energy 0.267706 Eh
Sum of electronic and zero-point Energies -1460.073819 Eh
Sum of electronic and thermal Energies -1460.048283 Eh
Sum of electronic and thermal Enthalpies -1460.047338 Eh
Sum of electronic and thermal Free Energies -1460.131928 Eh

Spin

S^2

S**2 before annihilation = 0.7561

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2812 12.4307 -0.6034 14.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9685 -151.9469 -237.3977 -1.9248 7.4795 -2.9840

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