GENERAL INFO

Title: Etoxazole_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343130
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

JOB |

Energies

Energy Value Units
SCF Done: -1219.35950866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0164 -2.9237 1.9845 3.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7810 -138.5863 -157.2288 12.2965 4.7416 -1.2835

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Energies

Energy Value Units
SCF Done: -1219.35950866 Eh
Zero-point correction 0.398871 Eh
Thermal correction to Energy 0.423093 Eh
Thermal correction to Enthalpy 0.424038 Eh
Thermal correction to Gibbs Free Energy 0.344573 Eh
Sum of electronic and zero-point Energies -1218.960637 Eh
Sum of electronic and thermal Energies -1218.936415 Eh
Sum of electronic and thermal Enthalpies -1218.935471 Eh
Sum of electronic and thermal Free Energies -1219.014935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0164 -2.9237 1.9845 3.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7810 -138.5863 -157.2288 12.2965 4.7416 -1.2835

JOB |

Energies

Energy Value Units
SCF Done: -1219.35950866 Eh

Energy Value Units
HF -1219.3595087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0164 -2.9237 1.9845 3.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7810 -138.5863 -157.2288 12.2965 4.7416 -1.2835

JOB |

Energies

Energy Value Units
SCF Done: -1219.35950866 Eh

Energy Value Units
HF -1219.3595087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0164 -2.9237 1.9845 3.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7810 -138.5863 -157.2288 12.2965 4.7416 -1.2835

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1219.44046551 Eh

Energy Value Units
HF -1219.4404655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1055 -2.8466 2.0281 3.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3825 -138.7794 -156.7172 11.5546 4.4191 -1.0156

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