GENERAL INFO

Title: Py2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216870
Program: Gaussian 16 ES64L-G16RevC.01
Author: Sanjosé-Orduna, Jesus
Formula: C19H29NO4
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1096.70761311 Eh

Spin

S^2

S**2 before annihilation = 0.7781

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5665 -0.8273 -3.5312 4.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1344 -134.1687 -135.3169 4.7450 12.5791 -16.7422

JOB |

Energies

Energy Value Units
SCF Done: -1096.70761311 Eh
Zero-point correction 0.466029 Eh
Thermal correction to Energy 0.490492 Eh
Thermal correction to Enthalpy 0.491436 Eh
Thermal correction to Gibbs Free Energy 0.406736 Eh
Sum of electronic and zero-point Energies -1096.241584 Eh
Sum of electronic and thermal Energies -1096.217121 Eh
Sum of electronic and thermal Enthalpies -1096.216177 Eh
Sum of electronic and thermal Free Energies -1096.300877 Eh

Spin

S^2

S**2 before annihilation = 0.7781

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5665 -0.8273 -3.5312 4.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1344 -134.1687 -135.3169 4.7450 12.5791 -16.7422

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