GENERAL INFO

Title: c3ab-cmdb-irc-fm-opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320637
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: -1545.12368307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0315 1.5315 2.5728 5.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8572 -146.8448 -135.7573 -8.4123 1.7437 -3.1487

JOB |

Energies

Energy Value Units
SCF Done: -1545.12368307 Eh
Zero-point correction 0.302024 Eh
Thermal correction to Energy 0.325565 Eh
Thermal correction to Enthalpy 0.326509 Eh
Thermal correction to Gibbs Free Energy 0.247836 Eh
Sum of electronic and zero-point Energies -1544.821659 Eh
Sum of electronic and thermal Energies -1544.798118 Eh
Sum of electronic and thermal Enthalpies -1544.797174 Eh
Sum of electronic and thermal Free Energies -1544.875847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0315 1.5315 2.5728 5.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8572 -146.8448 -135.7573 -8.4123 1.7437 -3.1487

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