GENERAL INFO

Title: Etoxazole_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343129
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: -1219.35922798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0440 -2.8630 1.9286 3.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0465 -138.7168 -157.1411 12.5526 4.6363 -1.3069

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Energies

Energy Value Units
SCF Done: -1219.35922798 Eh
Zero-point correction 0.398746 Eh
Thermal correction to Energy 0.423005 Eh
Thermal correction to Enthalpy 0.423949 Eh
Thermal correction to Gibbs Free Energy 0.344288 Eh
Sum of electronic and zero-point Energies -1218.960482 Eh
Sum of electronic and thermal Energies -1218.936223 Eh
Sum of electronic and thermal Enthalpies -1218.935279 Eh
Sum of electronic and thermal Free Energies -1219.014940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0440 -2.8630 1.9286 3.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0465 -138.7168 -157.1411 12.5526 4.6363 -1.3069

JOB |

Energies

Energy Value Units
SCF Done: -1219.35922798 Eh

Energy Value Units
HF -1219.359228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0440 -2.8630 1.9286 3.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0465 -138.7168 -157.1411 12.5526 4.6363 -1.3069

JOB |

Energies

Energy Value Units
SCF Done: -1219.35922798 Eh

Energy Value Units
HF -1219.359228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0440 -2.8630 1.9286 3.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0465 -138.7168 -157.1411 12.5526 4.6363 -1.3069

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1219.44022029 Eh

Energy Value Units
HF -1219.4402203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0463 -2.7856 1.9719 3.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6722 -138.9028 -156.6295 11.8196 4.3069 -1.0447

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