GENERAL INFO

Title: naptalam_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357650
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: -974.537515924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 1.1428 -3.1676 3.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7504 -129.8570 -132.5678 4.2790 9.9866 8.8990

JOB |

Energies

Energy Value Units
SCF Done: -974.537515924 Eh
Zero-point correction 0.269607 Eh
Thermal correction to Energy 0.286940 Eh
Thermal correction to Enthalpy 0.287884 Eh
Thermal correction to Gibbs Free Energy 0.222969 Eh
Sum of electronic and zero-point Energies -974.267909 Eh
Sum of electronic and thermal Energies -974.250576 Eh
Sum of electronic and thermal Enthalpies -974.249631 Eh
Sum of electronic and thermal Free Energies -974.314547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 1.1428 -3.1676 3.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7503 -129.8570 -132.5678 4.2790 9.9866 8.8990

JOB |

Energies

Energy Value Units
SCF Done: -974.537515924 Eh

Energy Value Units
HF -974.5375159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 1.1428 -3.1676 3.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7504 -129.8570 -132.5678 4.2790 9.9866 8.8990

JOB |

Energies

Energy Value Units
SCF Done: -974.537515924 Eh

Energy Value Units
HF -974.5375159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 1.1428 -3.1676 3.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7504 -129.8570 -132.5678 4.2790 9.9866 8.8990

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -974.604397218 Eh

Energy Value Units
HF -974.6043972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0288 1.0777 -3.0963 3.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2933 -129.9609 -131.8948 4.3527 9.7554 8.7526

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