GENERAL INFO

Title: naptalam_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357651
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: -974.537515895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 1.1454 -3.1673 3.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7437 -129.8579 -132.5660 4.2637 9.9835 8.9048

JOB |

Energies

Energy Value Units
SCF Done: -974.537515895 Eh
Zero-point correction 0.269604 Eh
Thermal correction to Energy 0.286939 Eh
Thermal correction to Enthalpy 0.287883 Eh
Thermal correction to Gibbs Free Energy 0.222959 Eh
Sum of electronic and zero-point Energies -974.267912 Eh
Sum of electronic and thermal Energies -974.250577 Eh
Sum of electronic and thermal Enthalpies -974.249633 Eh
Sum of electronic and thermal Free Energies -974.314557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 1.1454 -3.1673 3.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7437 -129.8579 -132.5660 4.2637 9.9835 8.9048

JOB |

Energies

Energy Value Units
SCF Done: -974.537515895 Eh

Energy Value Units
HF -974.5375159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 1.1454 -3.1673 3.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7437 -129.8579 -132.5660 4.2637 9.9835 8.9048

JOB |

Energies

Energy Value Units
SCF Done: -974.537515895 Eh

Energy Value Units
HF -974.5375159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 1.1454 -3.1673 3.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7437 -129.8579 -132.5660 4.2637 9.9835 8.9048

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -974.604396861 Eh

Energy Value Units
HF -974.6043969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0291 1.0802 -3.0959 3.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2866 -129.9617 -131.8929 4.3376 9.7522 8.7581

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