GENERAL INFO

Title: naproanilide_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379775
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: -939.796271499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0212 -0.1189 3.6233 3.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0368 -121.7156 -124.2217 -0.3579 4.2946 3.3601

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Energies

Energy Value Units
SCF Done: -939.796271499 Eh
Zero-point correction 0.314964 Eh
Thermal correction to Energy 0.333226 Eh
Thermal correction to Enthalpy 0.334170 Eh
Thermal correction to Gibbs Free Energy 0.266204 Eh
Sum of electronic and zero-point Energies -939.481308 Eh
Sum of electronic and thermal Energies -939.463045 Eh
Sum of electronic and thermal Enthalpies -939.462101 Eh
Sum of electronic and thermal Free Energies -939.530067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0212 -0.1189 3.6233 3.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0368 -121.7156 -124.2217 -0.3579 4.2946 3.3601

JOB |

Energies

Energy Value Units
SCF Done: -939.796271499 Eh

Energy Value Units
HF -939.7962715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0212 -0.1189 3.6233 3.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0368 -121.7156 -124.2217 -0.3579 4.2946 3.3601

JOB |

Energies

Energy Value Units
SCF Done: -939.796271499 Eh

Energy Value Units
HF -939.7962715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0212 -0.1189 3.6233 3.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0368 -121.7156 -124.2217 -0.3579 4.2946 3.3601

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -939.861435360 Eh

Energy Value Units
HF -939.8614354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9705 -0.0130 3.6406 3.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2438 -121.4553 -124.2748 -0.4247 4.3994 3.4813

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