GENERAL INFO

Title: Ru_3a1_4_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198678
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C33H25N5ORu
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: 2 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: -1715.40855958 Eh

Spin

S^2

S**2 before annihilation = 2.0111

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0120 -3.9022 9.3254 10.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7546 -119.6293 -180.6259 -0.0681 -0.2240 -2.5210

JOB |

Energies

Energy Value Units
SCF Done: -1715.40855958 Eh
Zero-point correction 0.510227 Eh
Thermal correction to Energy 0.541910 Eh
Thermal correction to Enthalpy 0.542854 Eh
Thermal correction to Gibbs Free Energy 0.444733 Eh
Sum of electronic and zero-point Energies -1714.898333 Eh
Sum of electronic and thermal Energies -1714.866650 Eh
Sum of electronic and thermal Enthalpies -1714.865706 Eh
Sum of electronic and thermal Free Energies -1714.963826 Eh

Spin

S^2

S**2 before annihilation = 2.0111

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0120 -3.9022 9.3254 10.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7547 -119.6293 -180.6260 -0.0681 -0.2240 -2.5211

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