GENERAL INFO

Title: c3ab-cmdb-tscp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320705
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C19H27ClNO5Rh
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: -1741.67263914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2106 -4.0964 -3.8182 8.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1352 -161.4745 -188.3576 13.7577 -10.5034 -1.3155

JOB |

Energies

Energy Value Units
SCF Done: -1741.67263914 Eh
Zero-point correction 0.436194 Eh
Thermal correction to Energy 0.467658 Eh
Thermal correction to Enthalpy 0.468602 Eh
Thermal correction to Gibbs Free Energy 0.374274 Eh
Sum of electronic and zero-point Energies -1741.236445 Eh
Sum of electronic and thermal Energies -1741.204981 Eh
Sum of electronic and thermal Enthalpies -1741.204037 Eh
Sum of electronic and thermal Free Energies -1741.298366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2106 -4.0964 -3.8182 8.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1353 -161.4746 -188.3576 13.7577 -10.5034 -1.3155

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