GENERAL INFO

Title: c5ab-enec
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320670
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C18H23NO7Rh
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: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -1391.14780727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4367 0.8403 3.3536 4.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8553 -128.8310 -149.9909 4.1325 -13.3949 -6.5243

JOB |

Energies

Energy Value Units
SCF Done: -1391.14780727 Eh
Zero-point correction 0.394218 Eh
Thermal correction to Energy 0.422959 Eh
Thermal correction to Enthalpy 0.423903 Eh
Thermal correction to Gibbs Free Energy 0.332786 Eh
Sum of electronic and zero-point Energies -1390.753590 Eh
Sum of electronic and thermal Energies -1390.724848 Eh
Sum of electronic and thermal Enthalpies -1390.723904 Eh
Sum of electronic and thermal Free Energies -1390.815022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4367 0.8403 3.3536 4.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8553 -128.8310 -149.9909 4.1325 -13.3949 -6.5243

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