GENERAL INFO

Title: /0L TS3_0L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93474
Program: Gaussian 16 AM64L-G16RevA.03
Author: Garay Ruiz, Diego
Formula: C6H7O4Rh
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: -644.387535554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1851 -1.4801 -2.1290 2.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1592 -81.9699 -80.1213 3.3925 5.3999 -1.1188

JOB |

Energies

Energy Value Units
SCF Done: -644.387535554 Eh
Zero-point correction 0.112950 Eh
Thermal correction to Energy 0.126303 Eh
Thermal correction to Enthalpy 0.127247 Eh
Thermal correction to Gibbs Free Energy 0.071632 Eh
Sum of electronic and zero-point Energies -644.274586 Eh
Sum of electronic and thermal Energies -644.261233 Eh
Sum of electronic and thermal Enthalpies -644.260289 Eh
Sum of electronic and thermal Free Energies -644.315904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1851 -1.4801 -2.1290 2.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1592 -81.9699 -80.1213 3.3925 5.3999 -1.1188

Report data Creative Commons License
This HTML file Creative Commons License