GENERAL INFO

Title: naptalam_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357649
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H13NO3
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: -974.536330601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9132 1.2004 -5.5394 5.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2939 -112.8934 -129.6288 3.6377 -9.6347 6.3507

JOB |

Energies

Energy Value Units
SCF Done: -974.536330601 Eh
Zero-point correction 0.269144 Eh
Thermal correction to Energy 0.286608 Eh
Thermal correction to Enthalpy 0.287552 Eh
Thermal correction to Gibbs Free Energy 0.221618 Eh
Sum of electronic and zero-point Energies -974.267186 Eh
Sum of electronic and thermal Energies -974.249723 Eh
Sum of electronic and thermal Enthalpies -974.248779 Eh
Sum of electronic and thermal Free Energies -974.314713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9132 1.2004 -5.5394 5.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2939 -112.8934 -129.6288 3.6378 -9.6347 6.3507

JOB |

Energies

Energy Value Units
SCF Done: -974.536330601 Eh

Energy Value Units
HF -974.5363306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9132 1.2004 -5.5394 5.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2939 -112.8934 -129.6288 3.6377 -9.6347 6.3507

JOB |

Energies

Energy Value Units
SCF Done: -974.536330601 Eh

Energy Value Units
HF -974.5363306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9132 1.2004 -5.5394 5.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2939 -112.8934 -129.6288 3.6377 -9.6347 6.3507

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -974.603220147 Eh

Energy Value Units
HF -974.6032201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9829 1.1770 -5.4798 5.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3284 -113.0351 -129.2434 3.6137 -9.3531 6.3380

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