GENERAL INFO

Title: pentoxazone_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365294
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H17ClFNO4
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: -1574.14584272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3635 -3.8261 2.3594 5.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7021 -148.4503 -154.2945 -0.2821 -3.3797 -13.1810

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Energies

Energy Value Units
SCF Done: -1574.14584272 Eh
Zero-point correction 0.314566 Eh
Thermal correction to Energy 0.337452 Eh
Thermal correction to Enthalpy 0.338396 Eh
Thermal correction to Gibbs Free Energy 0.258341 Eh
Sum of electronic and zero-point Energies -1573.831277 Eh
Sum of electronic and thermal Energies -1573.808391 Eh
Sum of electronic and thermal Enthalpies -1573.807447 Eh
Sum of electronic and thermal Free Energies -1573.887502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3635 -3.8261 2.3594 5.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7021 -148.4503 -154.2945 -0.2821 -3.3797 -13.1810

JOB |

Energies

Energy Value Units
SCF Done: -1574.14584272 Eh

Energy Value Units
HF -1574.1458427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3635 -3.8261 2.3594 5.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7021 -148.4503 -154.2945 -0.2821 -3.3797 -13.1810

JOB |

Energies

Energy Value Units
SCF Done: -1574.14584272 Eh

Energy Value Units
HF -1574.1458427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3635 -3.8261 2.3594 5.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7021 -148.4503 -154.2945 -0.2821 -3.3797 -13.1810

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1574.22762195 Eh

Energy Value Units
HF -1574.2276219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3287 -3.8056 2.2793 5.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7478 -148.0433 -153.6915 -0.2390 -2.9101 -12.9839

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