GENERAL INFO

Title: c3ab-cp-f4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320724
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C19H27NO5Rh
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -1281.33399280 Eh
Zero-point correction 0.435729 Eh
Thermal correction to Energy 0.464876 Eh
Thermal correction to Enthalpy 0.465821 Eh
Thermal correction to Gibbs Free Energy 0.376804 Eh
Sum of electronic and zero-point Energies -1280.898264 Eh
Sum of electronic and thermal Energies -1280.869116 Eh
Sum of electronic and thermal Enthalpies -1280.868172 Eh
Sum of electronic and thermal Free Energies -1280.957188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7144 0.0027 -6.6220 6.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4359 -134.5009 -146.3174 -10.4326 -7.7152 3.6648

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