GENERAL INFO

Title: Ru_3a1_11_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198715
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H21N4O3Ru
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: -1580.33410773 Eh

Spin

S^2

S**2 before annihilation = 0.7536

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0670 4.4801 6.0759 7.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9447 -193.3855 -208.3937 4.0247 -5.8525 16.9069

JOB |

Energies

Energy Value Units
SCF Done: -1580.33410773 Eh
Zero-point correction 0.427440 Eh
Thermal correction to Energy 0.456510 Eh
Thermal correction to Enthalpy 0.457454 Eh
Thermal correction to Gibbs Free Energy 0.366499 Eh
Sum of electronic and zero-point Energies -1579.906667 Eh
Sum of electronic and thermal Energies -1579.877598 Eh
Sum of electronic and thermal Enthalpies -1579.876654 Eh
Sum of electronic and thermal Free Energies -1579.967609 Eh

Spin

S^2

S**2 before annihilation = 0.7536

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0670 4.4801 6.0759 7.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9447 -193.3855 -208.3937 4.0247 -5.8525 16.9069

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