GENERAL INFO

Title: /0L TS1_0L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93477
Program: Gaussian 16 AM64L-G16RevA.03
Author: Garay Ruiz, Diego
Formula: C5H5O3Rh
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -529.835285663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 -3.2092 1.7095 3.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2454 -62.5198 -69.2127 0.0094 -0.0012 -1.1680

JOB |

Energies

Energy Value Units
SCF Done: -529.835285663 Eh
Zero-point correction 0.085332 Eh
Thermal correction to Energy 0.096474 Eh
Thermal correction to Enthalpy 0.097418 Eh
Thermal correction to Gibbs Free Energy 0.046173 Eh
Sum of electronic and zero-point Energies -529.749953 Eh
Sum of electronic and thermal Energies -529.738811 Eh
Sum of electronic and thermal Enthalpies -529.737867 Eh
Sum of electronic and thermal Free Energies -529.789112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 -3.2092 1.7095 3.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2454 -62.5198 -69.2127 0.0094 -0.0012 -1.1680

Report data Creative Commons License
This HTML file Creative Commons License