GENERAL INFO

Title: c5ab-cmdb-ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320659
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C14H17ClNO5Rh
Calculation type: Geometry optimization TS
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: -1545.10745533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5459 -4.4374 3.6449 6.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9117 -140.8929 -151.9839 -6.7007 23.2065 4.2471

JOB |

Energies

Energy Value Units
SCF Done: -1545.10745533 Eh
Zero-point correction 0.295429 Eh
Thermal correction to Energy 0.319059 Eh
Thermal correction to Enthalpy 0.320003 Eh
Thermal correction to Gibbs Free Energy 0.237983 Eh
Sum of electronic and zero-point Energies -1544.812027 Eh
Sum of electronic and thermal Energies -1544.788397 Eh
Sum of electronic and thermal Enthalpies -1544.787452 Eh
Sum of electronic and thermal Free Energies -1544.869473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5459 -4.4374 3.6449 6.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9117 -140.8929 -151.9839 -6.7007 23.2065 4.2471

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