GENERAL INFO

Title: c5ab-cmdb-irc-rm-opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320636
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: -1545.12250763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0479 4.6522 -5.1645 12.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1346 -145.0982 -151.0544 16.6765 -14.7950 2.8887

JOB |

Energies

Energy Value Units
SCF Done: -1545.12250763 Eh
Zero-point correction 0.300700 Eh
Thermal correction to Energy 0.324822 Eh
Thermal correction to Enthalpy 0.325766 Eh
Thermal correction to Gibbs Free Energy 0.243569 Eh
Sum of electronic and zero-point Energies -1544.821807 Eh
Sum of electronic and thermal Energies -1544.797686 Eh
Sum of electronic and thermal Enthalpies -1544.796741 Eh
Sum of electronic and thermal Free Energies -1544.878939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0479 4.6522 -5.1645 12.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1346 -145.0982 -151.0544 16.6765 -14.7950 2.8887

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