GENERAL INFO

Title: Ru_3a1_1_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198721
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H23N7ORu
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: -1747.42479927 Eh

Spin

S^2

S**2 before annihilation = 2.0113

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0094 0.9418 13.6065 13.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6224 -132.1992 -176.9861 -2.5706 0.2286 -1.9018

JOB |

Energies

Energy Value Units
SCF Done: -1747.42479927 Eh
Zero-point correction 0.484834 Eh
Thermal correction to Energy 0.516433 Eh
Thermal correction to Enthalpy 0.517377 Eh
Thermal correction to Gibbs Free Energy 0.419754 Eh
Sum of electronic and zero-point Energies -1746.939965 Eh
Sum of electronic and thermal Energies -1746.908366 Eh
Sum of electronic and thermal Enthalpies -1746.907422 Eh
Sum of electronic and thermal Free Energies -1747.005045 Eh

Spin

S^2

S**2 before annihilation = 2.0113

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0094 0.9418 13.6065 13.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6223 -132.1991 -176.9860 -2.5706 0.2286 -1.9019

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