GENERAL INFO

Title: c5ab-cmdb-pre2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320663
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: -1545.10415717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6326 -2.4427 0.9619 2.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8017 -139.0161 -153.6454 -16.3075 8.2120 -7.1307

JOB |

Energies

Energy Value Units
SCF Done: -1545.10415717 Eh
Zero-point correction 0.296035 Eh
Thermal correction to Energy 0.319455 Eh
Thermal correction to Enthalpy 0.320399 Eh
Thermal correction to Gibbs Free Energy 0.239425 Eh
Sum of electronic and zero-point Energies -1544.808123 Eh
Sum of electronic and thermal Energies -1544.784702 Eh
Sum of electronic and thermal Enthalpies -1544.783758 Eh
Sum of electronic and thermal Free Energies -1544.864732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6326 -2.4427 0.9619 2.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8017 -139.0162 -153.6454 -16.3075 8.2120 -7.1307

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