GENERAL INFO

Title: naproanilide_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379777
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H17NO2
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: -939.796271599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0200 -0.1191 3.6237 3.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0325 -121.7162 -124.2230 -0.3569 4.2939 3.3548

JOB |

Energies

Energy Value Units
SCF Done: -939.796271599 Eh
Zero-point correction 0.314964 Eh
Thermal correction to Energy 0.333225 Eh
Thermal correction to Enthalpy 0.334169 Eh
Thermal correction to Gibbs Free Energy 0.266217 Eh
Sum of electronic and zero-point Energies -939.481307 Eh
Sum of electronic and thermal Energies -939.463046 Eh
Sum of electronic and thermal Enthalpies -939.462102 Eh
Sum of electronic and thermal Free Energies -939.530055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0200 -0.1191 3.6237 3.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0325 -121.7163 -124.2230 -0.3569 4.2939 3.3548

JOB |

Energies

Energy Value Units
SCF Done: -939.796271599 Eh

Energy Value Units
HF -939.7962716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0200 -0.1191 3.6237 3.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0325 -121.7162 -124.2230 -0.3569 4.2939 3.3548

JOB |

Energies

Energy Value Units
SCF Done: -939.796271599 Eh

Energy Value Units
HF -939.7962716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0200 -0.1191 3.6237 3.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0325 -121.7162 -124.2230 -0.3569 4.2939 3.3548

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -939.861434665 Eh

Energy Value Units
HF -939.8614347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9693 -0.0133 3.6409 3.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2396 -121.4560 -124.2761 -0.4240 4.3987 3.4763

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