GENERAL INFO

Title: c5ab-cmdb-tscp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320703
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: -1741.69385538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8117 -8.0281 4.4106 12.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7316 -180.2219 -183.8459 -15.3971 20.7495 7.1173

JOB |

Energies

Energy Value Units
SCF Done: -1741.69385538 Eh
Zero-point correction 0.440496 Eh
Thermal correction to Energy 0.472252 Eh
Thermal correction to Enthalpy 0.473196 Eh
Thermal correction to Gibbs Free Energy 0.376576 Eh
Sum of electronic and zero-point Energies -1741.253359 Eh
Sum of electronic and thermal Energies -1741.221603 Eh
Sum of electronic and thermal Enthalpies -1741.220659 Eh
Sum of electronic and thermal Free Energies -1741.317279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8117 -8.0281 4.4106 12.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7316 -180.2219 -183.8459 -15.3971 20.7495 7.1173

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