GENERAL INFO

Title: c3ab-cmda-tscp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320706
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: -1741.67891918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4243 -2.1236 10.0526 10.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5082 -162.5874 -189.9257 -18.9971 -3.1462 -3.4350

JOB |

Energies

Energy Value Units
SCF Done: -1741.67891918 Eh
Zero-point correction 0.436622 Eh
Thermal correction to Energy 0.467989 Eh
Thermal correction to Enthalpy 0.468933 Eh
Thermal correction to Gibbs Free Energy 0.374915 Eh
Sum of electronic and zero-point Energies -1741.242297 Eh
Sum of electronic and thermal Energies -1741.210931 Eh
Sum of electronic and thermal Enthalpies -1741.209986 Eh
Sum of electronic and thermal Free Energies -1741.304004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4243 -2.1236 10.0526 10.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5082 -162.5874 -189.9257 -18.9971 -3.1462 -3.4350

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