GENERAL INFO

Title: napropamide_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379763
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -865.974358394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6607 -4.2090 -1.5507 4.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1650 -117.8849 -116.5883 11.7251 1.0385 -4.0653

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Energies

Energy Value Units
SCF Done: -865.974358394 Eh
Zero-point correction 0.347375 Eh
Thermal correction to Energy 0.366532 Eh
Thermal correction to Enthalpy 0.367476 Eh
Thermal correction to Gibbs Free Energy 0.299510 Eh
Sum of electronic and zero-point Energies -865.626983 Eh
Sum of electronic and thermal Energies -865.607826 Eh
Sum of electronic and thermal Enthalpies -865.606882 Eh
Sum of electronic and thermal Free Energies -865.674848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6607 -4.2090 -1.5507 4.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1650 -117.8849 -116.5883 11.7251 1.0385 -4.0653

JOB |

Energies

Energy Value Units
SCF Done: -865.974358394 Eh

Energy Value Units
HF -865.9743584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6607 -4.2090 -1.5507 4.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1650 -117.8850 -116.5883 11.7250 1.0385 -4.0653

JOB |

Energies

Energy Value Units
SCF Done: -865.974358394 Eh

Energy Value Units
HF -865.9743584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6607 -4.2090 -1.5507 4.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1650 -117.8850 -116.5883 11.7250 1.0385 -4.0653

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -866.032359623 Eh

Energy Value Units
HF -866.0323596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6407 -4.2134 -1.4963 4.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2808 -117.8895 -116.3464 11.6052 1.2456 -3.9533

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