GENERAL INFO

Title: naproanilide_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379771
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: -939.788156957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0905 -0.2933 4.0400 4.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9966 -121.3384 -123.8690 -0.4432 4.7975 3.0933

JOB |

Energies

Energy Value Units
SCF Done: -939.788156957 Eh
Zero-point correction 0.314890 Eh
Thermal correction to Energy 0.333175 Eh
Thermal correction to Enthalpy 0.334119 Eh
Thermal correction to Gibbs Free Energy 0.265856 Eh
Sum of electronic and zero-point Energies -939.473267 Eh
Sum of electronic and thermal Energies -939.454982 Eh
Sum of electronic and thermal Enthalpies -939.454038 Eh
Sum of electronic and thermal Free Energies -939.522300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0905 -0.2933 4.0399 4.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9966 -121.3384 -123.8690 -0.4432 4.7975 3.0933

JOB |

Energies

Energy Value Units
SCF Done: -939.788156957 Eh

Energy Value Units
HF -939.788157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0904 -0.2933 4.0400 4.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9965 -121.3384 -123.8690 -0.4432 4.7975 3.0933

JOB |

Energies

Energy Value Units
SCF Done: -939.788156957 Eh

Energy Value Units
HF -939.788157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0905 -0.2933 4.0399 4.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9966 -121.3384 -123.8690 -0.4432 4.7975 3.0933

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -939.853040253 Eh

Energy Value Units
HF -939.8530403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0378 -0.1796 4.0744 4.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1980 -121.0653 -123.8925 -0.5261 4.9147 3.2562

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