GENERAL INFO

Title: napropamide_CONF38_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379760
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H21NO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -865.972086548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3670 1.4508 -4.8031 7.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2994 -111.9467 -128.8437 1.5308 -9.3748 0.2163

JOB |

Energies

Energy Value Units
SCF Done: -865.972086548 Eh
Zero-point correction 0.347644 Eh
Thermal correction to Energy 0.366769 Eh
Thermal correction to Enthalpy 0.367714 Eh
Thermal correction to Gibbs Free Energy 0.299396 Eh
Sum of electronic and zero-point Energies -865.624442 Eh
Sum of electronic and thermal Energies -865.605317 Eh
Sum of electronic and thermal Enthalpies -865.604373 Eh
Sum of electronic and thermal Free Energies -865.672690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3670 1.4508 -4.8031 7.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2994 -111.9467 -128.8437 1.5308 -9.3748 0.2163

JOB |

Energies

Energy Value Units
SCF Done: -865.972086548 Eh

Energy Value Units
HF -865.9720865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3670 1.4509 -4.8031 7.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2994 -111.9466 -128.8437 1.5307 -9.3748 0.2163

JOB |

Energies

Energy Value Units
SCF Done: -865.972086548 Eh

Energy Value Units
HF -865.9720865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3670 1.4509 -4.8031 7.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2994 -111.9466 -128.8437 1.5307 -9.3748 0.2163

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -866.030372376 Eh

Energy Value Units
HF -866.0303724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3201 1.3511 -4.7280 7.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7438 -111.9971 -128.4666 1.6364 -9.2519 0.3123

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