GENERAL INFO

Title: 12-RhII
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio
Formula: C 5 H 5 Cl 1 Rh 1
Calculation type: Geometry optimization Minimum
Method(s): UB97D - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent o-Xylene
Eps= 2.545400
Eps(inf)= 2.266530

JOB |

Energies

Energy Value Units
SCF Done: -763.343446901 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5241 6.1163 -0.8919 6.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9721 -83.6211 -64.8891 27.0566 5.9273 28.4851

JOB |

Energies

Energy Value Units
SCF Done: -763.343446901 Eh
Zero-point correction 0.081547 Eh
Thermal correction to Energy 0.089013 Eh
Thermal correction to Enthalpy 0.089957 Eh
Thermal correction to Gibbs Free Energy 0.047026 Eh
Sum of electronic and zero-point Energies -763.261900 Eh
Sum of electronic and thermal Energies -763.254434 Eh
Sum of electronic and thermal Enthalpies -763.253490 Eh
Sum of electronic and thermal Free Energies -763.296421 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5241 6.1163 -0.8919 6.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9722 -83.6211 -64.8891 27.0566 5.9273 28.4851

Report data Creative Commons License
This HTML file Creative Commons License