GENERAL INFO

Title: Ru_31a_3_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198756
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H23N6ORu
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 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: -1578.39212364 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9214 1.1833 3.5897 7.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7393 -111.8122 -182.8733 -8.0577 -1.8247 -3.5638

JOB |

Energies

Energy Value Units
SCF Done: -1578.39212364 Eh
Zero-point correction 0.461407 Eh
Thermal correction to Energy 0.490922 Eh
Thermal correction to Enthalpy 0.491867 Eh
Thermal correction to Gibbs Free Energy 0.400097 Eh
Sum of electronic and zero-point Energies -1577.930717 Eh
Sum of electronic and thermal Energies -1577.901201 Eh
Sum of electronic and thermal Enthalpies -1577.900257 Eh
Sum of electronic and thermal Free Energies -1577.992027 Eh

Spin

S^2

S**2 before annihilation = 0.7560

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9214 1.1833 3.5897 7.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7393 -111.8122 -182.8733 -8.0577 -1.8247 -3.5638

Report data Creative Commons License
This HTML file Creative Commons License