GENERAL INFO

Title: naproanilide_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379772
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -939.785958711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7105 -0.7950 -6.3548 6.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1866 -122.7910 -125.0442 0.6233 15.1479 -5.9814

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Energies

Energy Value Units
SCF Done: -939.785958711 Eh
Zero-point correction 0.315015 Eh
Thermal correction to Energy 0.333290 Eh
Thermal correction to Enthalpy 0.334234 Eh
Thermal correction to Gibbs Free Energy 0.265799 Eh
Sum of electronic and zero-point Energies -939.470944 Eh
Sum of electronic and thermal Energies -939.452669 Eh
Sum of electronic and thermal Enthalpies -939.451725 Eh
Sum of electronic and thermal Free Energies -939.520160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7105 -0.7950 -6.3548 6.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1866 -122.7910 -125.0442 0.6233 15.1479 -5.9814

JOB |

Energies

Energy Value Units
SCF Done: -939.785958711 Eh

Energy Value Units
HF -939.7859587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7105 -0.7950 -6.3548 6.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1866 -122.7909 -125.0442 0.6234 15.1479 -5.9814

JOB |

Energies

Energy Value Units
SCF Done: -939.785958711 Eh

Energy Value Units
HF -939.7859587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7105 -0.7950 -6.3548 6.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1866 -122.7909 -125.0442 0.6234 15.1479 -5.9814

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -939.850895113 Eh

Energy Value Units
HF -939.8508951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6905 -0.6500 -6.2896 6.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7330 -122.4172 -124.8969 0.6752 14.8734 -5.9443

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