GENERAL INFO

Title: /dispersion/Ru_4/Eoh dispersion_Ru-4-OHf-dispffbf07-b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193818
Program: Gaussian 09 EM64L-G09RevA.02
Author: Craig, Michael
Formula: C 25 H 23 N 4 O 3 Ru 1
Calculation type: Geometry optimization TS
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 3

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1505.15429665 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 2.0098

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9444 4.4879 8.2954 9.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8462 -166.9956 -159.0653 -1.0759 6.3337 0.7350

JOB |

Energies

Energy Value Units
SCF Done: -1505.15429665 Eh
Zero-point correction 0.435794 Eh
Thermal correction to Energy 0.466050 Eh
Thermal correction to Enthalpy 0.466994 Eh
Thermal correction to Gibbs Free Energy 0.371214 Eh
Sum of electronic and zero-point Energies -1504.718503 Eh
Sum of electronic and thermal Energies -1504.688246 Eh
Sum of electronic and thermal Enthalpies -1504.687302 Eh
Sum of electronic and thermal Free Energies -1504.783083 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 2.0098

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9444 4.4879 8.2954 9.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8462 -166.9956 -159.0653 -1.0759 6.3337 0.7350

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