GENERAL INFO

Title: c5ab-cmda-irc-rm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320648
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: -1545.12230888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9192 -6.1387 -3.0734 12.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2860 -146.3574 -140.9418 15.8747 13.6443 -5.9832

JOB |

Energies

Energy Value Units
SCF Done: -1545.12230888 Eh
Zero-point correction 0.300444 Eh
Thermal correction to Energy 0.324526 Eh
Thermal correction to Enthalpy 0.325470 Eh
Thermal correction to Gibbs Free Energy 0.243309 Eh
Sum of electronic and zero-point Energies -1544.821864 Eh
Sum of electronic and thermal Energies -1544.797783 Eh
Sum of electronic and thermal Enthalpies -1544.796839 Eh
Sum of electronic and thermal Free Energies -1544.878999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9192 -6.1387 -3.0734 12.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2860 -146.3573 -140.9418 15.8748 13.6442 -5.9832

Report data Creative Commons License
This HTML file Creative Commons License