GENERAL INFO

Title: c3ab-cmdb-pre2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320664
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] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -1545.10227179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2069 -0.7979 0.0705 4.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2622 -134.2448 -150.6853 -4.7693 4.7366 2.8910

JOB |

Energies

Energy Value Units
SCF Done: -1545.10227179 Eh
Zero-point correction 0.296570 Eh
Thermal correction to Energy 0.319371 Eh
Thermal correction to Enthalpy 0.320316 Eh
Thermal correction to Gibbs Free Energy 0.243663 Eh
Sum of electronic and zero-point Energies -1544.805702 Eh
Sum of electronic and thermal Energies -1544.782900 Eh
Sum of electronic and thermal Enthalpies -1544.781956 Eh
Sum of electronic and thermal Free Energies -1544.858609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2069 -0.7979 0.0705 4.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2622 -134.2448 -150.6853 -4.7693 4.7366 2.8910

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