GENERAL INFO

Title: napropamide_CONF37_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379757
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H21NO2
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: -865.966245106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1808 -1.2084 -5.2428 8.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9237 -110.9454 -129.5050 -0.8405 9.4629 -3.3915

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Energies

Energy Value Units
SCF Done: -865.966245106 Eh
Zero-point correction 0.347807 Eh
Thermal correction to Energy 0.366823 Eh
Thermal correction to Enthalpy 0.367767 Eh
Thermal correction to Gibbs Free Energy 0.299842 Eh
Sum of electronic and zero-point Energies -865.618438 Eh
Sum of electronic and thermal Energies -865.599422 Eh
Sum of electronic and thermal Enthalpies -865.598478 Eh
Sum of electronic and thermal Free Energies -865.666403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1808 -1.2084 -5.2428 8.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9237 -110.9454 -129.5050 -0.8405 9.4629 -3.3915

JOB |

Energies

Energy Value Units
SCF Done: -865.966245105 Eh

Energy Value Units
HF -865.9662451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1808 -1.2084 -5.2428 8.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9237 -110.9454 -129.5050 -0.8406 9.4629 -3.3915

JOB |

Energies

Energy Value Units
SCF Done: -865.966245105 Eh

Energy Value Units
HF -865.9662451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1808 -1.2084 -5.2428 8.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9237 -110.9454 -129.5050 -0.8406 9.4629 -3.3915

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -866.024110649 Eh

Energy Value Units
HF -866.0241106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1294 -1.0931 -5.1839 8.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3540 -110.9923 -129.1409 -0.7256 9.3120 -3.3851

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