GENERAL INFO

Title: Ru_41a_2_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198667
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H20N5ORu
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: -1560.25454181 Eh

Spin

S^2

S**2 before annihilation = 0.7556

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9361 -3.7366 -1.8796 11.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5885 -177.9430 -187.2725 15.4060 7.0419 0.6068

JOB |

Energies

Energy Value Units
SCF Done: -1560.25454181 Eh
Zero-point correction 0.425241 Eh
Thermal correction to Energy 0.452685 Eh
Thermal correction to Enthalpy 0.453630 Eh
Thermal correction to Gibbs Free Energy 0.368323 Eh
Sum of electronic and zero-point Energies -1559.829300 Eh
Sum of electronic and thermal Energies -1559.801856 Eh
Sum of electronic and thermal Enthalpies -1559.800912 Eh
Sum of electronic and thermal Free Energies -1559.886219 Eh

Spin

S^2

S**2 before annihilation = 0.7556

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9361 -3.7366 -1.8796 11.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5885 -177.9431 -187.2725 15.4060 7.0419 0.6067

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