GENERAL INFO

Title: napropamide_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379761
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

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Energies

Energy Value Units
SCF Done: -865.972244149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6595 -0.9212 -4.6600 7.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3875 -111.9521 -128.9775 -0.6658 8.9861 -3.1907

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Energies

Energy Value Units
SCF Done: -865.972244149 Eh
Zero-point correction 0.347731 Eh
Thermal correction to Energy 0.366780 Eh
Thermal correction to Enthalpy 0.367724 Eh
Thermal correction to Gibbs Free Energy 0.299937 Eh
Sum of electronic and zero-point Energies -865.624513 Eh
Sum of electronic and thermal Energies -865.605464 Eh
Sum of electronic and thermal Enthalpies -865.604520 Eh
Sum of electronic and thermal Free Energies -865.672308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6595 -0.9212 -4.6600 7.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3875 -111.9521 -128.9775 -0.6658 8.9861 -3.1907

JOB |

Energies

Energy Value Units
SCF Done: -865.972244149 Eh

Energy Value Units
HF -865.9722441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6595 -0.9212 -4.6600 7.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3875 -111.9521 -128.9775 -0.6658 8.9861 -3.1907

JOB |

Energies

Energy Value Units
SCF Done: -865.972244149 Eh

Energy Value Units
HF -865.9722441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6595 -0.9212 -4.6600 7.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3875 -111.9521 -128.9775 -0.6658 8.9861 -3.1907

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -866.030488877 Eh

Energy Value Units
HF -866.0304889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6068 -0.8174 -4.5942 7.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8697 -112.0224 -128.6061 -0.5519 8.8540 -3.1815

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