GENERAL INFO

Title: naproanilide_CONF60_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379774
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

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Energies

Energy Value Units
SCF Done: -939.792139940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4180 -0.5795 -5.5650 6.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8098 -122.9228 -126.1650 -0.9603 -14.4405 -6.0516

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Energies

Energy Value Units
SCF Done: -939.792139940 Eh
Zero-point correction 0.315071 Eh
Thermal correction to Energy 0.333305 Eh
Thermal correction to Enthalpy 0.334249 Eh
Thermal correction to Gibbs Free Energy 0.266633 Eh
Sum of electronic and zero-point Energies -939.477069 Eh
Sum of electronic and thermal Energies -939.458835 Eh
Sum of electronic and thermal Enthalpies -939.457891 Eh
Sum of electronic and thermal Free Energies -939.525507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4180 -0.5795 -5.5650 6.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8098 -122.9228 -126.1650 -0.9603 -14.4405 -6.0516

JOB |

Energies

Energy Value Units
SCF Done: -939.792139940 Eh

Energy Value Units
HF -939.7921399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4180 -0.5795 -5.5650 6.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8098 -122.9228 -126.1650 -0.9603 -14.4405 -6.0516

JOB |

Energies

Energy Value Units
SCF Done: -939.792139940 Eh

Energy Value Units
HF -939.7921399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4180 -0.5795 -5.5650 6.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8098 -122.9228 -126.1650 -0.9603 -14.4405 -6.0516

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -939.857497047 Eh

Energy Value Units
HF -939.857497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3987 -0.4417 -5.4880 6.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3894 -122.5978 -126.0154 -0.9869 -14.1439 -5.9962

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