GENERAL INFO

Title: c5ab-enea
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320671
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: -1391.14251439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2435 0.1632 -1.8107 1.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6650 -159.9817 -142.9636 2.2847 -6.1625 1.0545

JOB |

Energies

Energy Value Units
SCF Done: -1391.14251439 Eh
Zero-point correction 0.394286 Eh
Thermal correction to Energy 0.423142 Eh
Thermal correction to Enthalpy 0.424086 Eh
Thermal correction to Gibbs Free Energy 0.332540 Eh
Sum of electronic and zero-point Energies -1390.748228 Eh
Sum of electronic and thermal Energies -1390.719372 Eh
Sum of electronic and thermal Enthalpies -1390.718428 Eh
Sum of electronic and thermal Free Energies -1390.809975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2436 0.1632 -1.8107 1.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6650 -159.9817 -142.9636 2.2847 -6.1626 1.0545

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