GENERAL INFO

Title: Ru_3a1_18_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198704
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H18N4O4Ru
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: -1539.42938039 Eh

Spin

S^2

S**2 before annihilation = 2.0101

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9917 5.6247 -15.9585 18.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2274 -182.0741 -184.9582 -46.1205 7.7305 5.6765

JOB |

Energies

Energy Value Units
SCF Done: -1539.42938039 Eh
Zero-point correction 0.380899 Eh
Thermal correction to Energy 0.408508 Eh
Thermal correction to Enthalpy 0.409452 Eh
Thermal correction to Gibbs Free Energy 0.320884 Eh
Sum of electronic and zero-point Energies -1539.048481 Eh
Sum of electronic and thermal Energies -1539.020872 Eh
Sum of electronic and thermal Enthalpies -1539.019928 Eh
Sum of electronic and thermal Free Energies -1539.108496 Eh

Spin

S^2

S**2 before annihilation = 2.0101

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9917 5.6247 -15.9585 18.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2275 -182.0741 -184.9582 -46.1205 7.7305 5.6766

Report data Creative Commons License
This HTML file Creative Commons License