GENERAL INFO

Title: naproanilide_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379770
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: -939.788156993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0890 -0.2932 4.0399 4.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0021 -121.3336 -123.8647 -0.4340 4.7972 3.0878

JOB |

Energies

Energy Value Units
SCF Done: -939.788156992 Eh
Zero-point correction 0.314889 Eh
Thermal correction to Energy 0.333176 Eh
Thermal correction to Enthalpy 0.334120 Eh
Thermal correction to Gibbs Free Energy 0.265849 Eh
Sum of electronic and zero-point Energies -939.473268 Eh
Sum of electronic and thermal Energies -939.454981 Eh
Sum of electronic and thermal Enthalpies -939.454037 Eh
Sum of electronic and thermal Free Energies -939.522308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0890 -0.2932 4.0399 4.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0021 -121.3336 -123.8648 -0.4340 4.7972 3.0878

JOB |

Energies

Energy Value Units
SCF Done: -939.788156992 Eh

Energy Value Units
HF -939.788157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0890 -0.2932 4.0399 4.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0020 -121.3336 -123.8647 -0.4340 4.7972 3.0878

JOB |

Energies

Energy Value Units
SCF Done: -939.788156992 Eh

Energy Value Units
HF -939.788157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0890 -0.2932 4.0399 4.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0020 -121.3336 -123.8647 -0.4340 4.7972 3.0878

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -939.853040907 Eh

Energy Value Units
HF -939.8530409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0364 -0.1795 4.0744 4.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2031 -121.0606 -123.8884 -0.5171 4.9144 3.2509

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