GENERAL INFO

Title: Ru_31a_11_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198797
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H20N4O3Ru
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 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: -1579.70110821 Eh

Spin

S^2

S**2 before annihilation = 2.0106

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1155 -1.6567 13.3107 13.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1261 -194.6596 -213.1574 -5.3659 -2.4567 10.8378

JOB |

Energies

Energy Value Units
SCF Done: -1579.70110821 Eh
Zero-point correction 0.416446 Eh
Thermal correction to Energy 0.445306 Eh
Thermal correction to Enthalpy 0.446250 Eh
Thermal correction to Gibbs Free Energy 0.353574 Eh
Sum of electronic and zero-point Energies -1579.284663 Eh
Sum of electronic and thermal Energies -1579.255802 Eh
Sum of electronic and thermal Enthalpies -1579.254858 Eh
Sum of electronic and thermal Free Energies -1579.347534 Eh

Spin

S^2

S**2 before annihilation = 2.0106

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1155 -1.6567 13.3107 13.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1260 -194.6596 -213.1574 -5.3659 -2.4567 10.8377

Report data Creative Commons License
This HTML file Creative Commons License