GENERAL INFO

Title: naftifine_CONF91_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432084
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H21N
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: -867.898005827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1340 -1.1321 0.3716 1.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2065 -117.7216 -133.0248 -3.6925 -0.7176 -6.5138

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Energies

Energy Value Units
SCF Done: -867.898005827 Eh
Zero-point correction 0.362648 Eh
Thermal correction to Energy 0.381365 Eh
Thermal correction to Enthalpy 0.382309 Eh
Thermal correction to Gibbs Free Energy 0.313581 Eh
Sum of electronic and zero-point Energies -867.535358 Eh
Sum of electronic and thermal Energies -867.516641 Eh
Sum of electronic and thermal Enthalpies -867.515697 Eh
Sum of electronic and thermal Free Energies -867.584424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1340 -1.1321 0.3716 1.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2065 -117.7216 -133.0248 -3.6925 -0.7176 -6.5138

JOB |

Energies

Energy Value Units
SCF Done: -867.898005827 Eh

Energy Value Units
HF -867.8980058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1340 -1.1321 0.3716 1.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2065 -117.7216 -133.0248 -3.6925 -0.7176 -6.5138

JOB |

Energies

Energy Value Units
SCF Done: -867.898005827 Eh

Energy Value Units
HF -867.8980058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1340 -1.1321 0.3716 1.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2065 -117.7216 -133.0248 -3.6925 -0.7176 -6.5138

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -867.957147486 Eh

Energy Value Units
HF -867.9571475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1407 -1.1284 0.3440 1.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5804 -118.1133 -132.7199 -3.5583 -0.6951 -6.2864

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