GENERAL INFO

Title: naftifine_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432087
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

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Energies

Energy Value Units
SCF Done: -867.898502292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2140 -0.8225 0.4906 1.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0802 -128.3525 -127.8992 -9.6354 -5.0711 -9.5589

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Energies

Energy Value Units
SCF Done: -867.898502292 Eh
Zero-point correction 0.362315 Eh
Thermal correction to Energy 0.381065 Eh
Thermal correction to Enthalpy 0.382009 Eh
Thermal correction to Gibbs Free Energy 0.314034 Eh
Sum of electronic and zero-point Energies -867.536188 Eh
Sum of electronic and thermal Energies -867.517437 Eh
Sum of electronic and thermal Enthalpies -867.516493 Eh
Sum of electronic and thermal Free Energies -867.584468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2140 -0.8225 0.4906 1.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0802 -128.3525 -127.8992 -9.6354 -5.0711 -9.5589

JOB |

Energies

Energy Value Units
SCF Done: -867.898502292 Eh

Energy Value Units
HF -867.8985023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2140 -0.8225 0.4906 1.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0802 -128.3525 -127.8992 -9.6354 -5.0711 -9.5589

JOB |

Energies

Energy Value Units
SCF Done: -867.898502292 Eh

Energy Value Units
HF -867.8985023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2140 -0.8225 0.4906 1.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0802 -128.3525 -127.8992 -9.6354 -5.0711 -9.5589

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -867.957575255 Eh

Energy Value Units
HF -867.9575753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2153 -0.7902 0.4541 1.5191

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5055 -128.3088 -127.8179 -9.2549 -4.9170 -9.2388

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