GENERAL INFO

Title: napropamide_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379762
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: -865.972945911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4885 2.5755 -4.3995 7.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0977 -113.6946 -126.1678 4.4330 -9.2085 6.0169

JOB |

Energies

Energy Value Units
SCF Done: -865.972945911 Eh
Zero-point correction 0.347188 Eh
Thermal correction to Energy 0.366383 Eh
Thermal correction to Enthalpy 0.367328 Eh
Thermal correction to Gibbs Free Energy 0.298943 Eh
Sum of electronic and zero-point Energies -865.625758 Eh
Sum of electronic and thermal Energies -865.606563 Eh
Sum of electronic and thermal Enthalpies -865.605618 Eh
Sum of electronic and thermal Free Energies -865.674003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4885 2.5755 -4.3995 7.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0977 -113.6946 -126.1678 4.4330 -9.2085 6.0169

JOB |

Energies

Energy Value Units
SCF Done: -865.972945912 Eh

Energy Value Units
HF -865.9729459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4885 2.5755 -4.3995 7.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0977 -113.6946 -126.1678 4.4330 -9.2085 6.0169

JOB |

Energies

Energy Value Units
SCF Done: -865.972945912 Eh

Energy Value Units
HF -865.9729459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4885 2.5755 -4.3995 7.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0977 -113.6946 -126.1678 4.4330 -9.2085 6.0169

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -866.031204895 Eh

Energy Value Units
HF -866.0312049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4476 2.4710 -4.3566 7.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6279 -113.7320 -125.7996 4.5312 -9.0294 5.9326

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