GENERAL INFO

Title: Py2b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216869
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: -1096.70317449 Eh

Spin

S^2

S**2 before annihilation = 0.7785

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5635 -1.5851 -4.4184 5.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6891 -125.5581 -137.4567 -15.5470 -1.5666 -14.3963

JOB |

Energies

Energy Value Units
SCF Done: -1096.70317449 Eh
Zero-point correction 0.466032 Eh
Thermal correction to Energy 0.490661 Eh
Thermal correction to Enthalpy 0.491605 Eh
Thermal correction to Gibbs Free Energy 0.407686 Eh
Sum of electronic and zero-point Energies -1096.237143 Eh
Sum of electronic and thermal Energies -1096.212513 Eh
Sum of electronic and thermal Enthalpies -1096.211569 Eh
Sum of electronic and thermal Free Energies -1096.295489 Eh

Spin

S^2

S**2 before annihilation = 0.7785

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5635 -1.5851 -4.4184 5.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6891 -125.5581 -137.4567 -15.5470 -1.5666 -14.3963

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