GENERAL INFO

Title: c3a-s4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320630
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C13H14ClNO6RhNa
Calculation type: Geometry optimization Minimum
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 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -1742.76102125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8977 -3.1585 -4.6355 6.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7224 -130.5903 -140.0745 -20.2518 -0.3158 -17.1264

JOB |

Energies

Energy Value Units
SCF Done: -1742.76102125 Eh
Zero-point correction 0.267109 Eh
Thermal correction to Energy 0.291540 Eh
Thermal correction to Enthalpy 0.292484 Eh
Thermal correction to Gibbs Free Energy 0.211127 Eh
Sum of electronic and zero-point Energies -1742.493913 Eh
Sum of electronic and thermal Energies -1742.469481 Eh
Sum of electronic and thermal Enthalpies -1742.468537 Eh
Sum of electronic and thermal Free Energies -1742.549894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8977 -3.1585 -4.6355 6.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7224 -130.5903 -140.0745 -20.2518 -0.3158 -17.1264

Report data Creative Commons License
This HTML file Creative Commons License