GENERAL INFO

Title: c5ab-cmdb-irc-fm-opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320635
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C14H17ClNO5Rh
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: -1545.13207043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9046 -0.8414 -3.2136 3.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0963 -130.6710 -154.5456 0.7196 18.6744 -7.1487

JOB |

Energies

Energy Value Units
SCF Done: -1545.13207043 Eh
Zero-point correction 0.300880 Eh
Thermal correction to Energy 0.325015 Eh
Thermal correction to Enthalpy 0.325959 Eh
Thermal correction to Gibbs Free Energy 0.242414 Eh
Sum of electronic and zero-point Energies -1544.831190 Eh
Sum of electronic and thermal Energies -1544.807056 Eh
Sum of electronic and thermal Enthalpies -1544.806112 Eh
Sum of electronic and thermal Free Energies -1544.889656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9046 -0.8414 -3.2136 3.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0963 -130.6710 -154.5456 0.7196 18.6744 -7.1487

Report data Creative Commons License
This HTML file Creative Commons License