GENERAL INFO

Title: Etoxazole_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343128
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H23F2NO2
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: -1219.35664189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0903 0.9784 1.4923 2.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0728 -139.5474 -162.4542 18.3762 1.6236 0.4296

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Energies

Energy Value Units
SCF Done: -1219.35664189 Eh
Zero-point correction 0.398250 Eh
Thermal correction to Energy 0.422870 Eh
Thermal correction to Enthalpy 0.423815 Eh
Thermal correction to Gibbs Free Energy 0.341291 Eh
Sum of electronic and zero-point Energies -1218.958392 Eh
Sum of electronic and thermal Energies -1218.933771 Eh
Sum of electronic and thermal Enthalpies -1218.932827 Eh
Sum of electronic and thermal Free Energies -1219.015351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0903 0.9784 1.4923 2.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0728 -139.5474 -162.4542 18.3762 1.6236 0.4296

JOB |

Energies

Energy Value Units
SCF Done: -1219.35664189 Eh

Energy Value Units
HF -1219.3566419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0903 0.9784 1.4923 2.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0728 -139.5474 -162.4542 18.3762 1.6236 0.4296

JOB |

Energies

Energy Value Units
SCF Done: -1219.35664189 Eh

Energy Value Units
HF -1219.3566419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0903 0.9784 1.4923 2.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0728 -139.5474 -162.4542 18.3762 1.6236 0.4296

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1219.43779217 Eh

Energy Value Units
HF -1219.4377922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0227 1.0861 1.5013 2.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5216 -139.5001 -161.5377 17.7160 1.4613 0.3707

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