GENERAL INFO

Title: pentoxazone_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286382
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

JOB |

Energies

Energy Value Units
SCF Done: -1574.14604268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5184 7.1560 -0.2819 7.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9442 -146.0024 -153.6160 -12.6740 9.9163 12.3292

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Energies

Energy Value Units
SCF Done: -1574.14604268 Eh
Zero-point correction 0.314800 Eh
Thermal correction to Energy 0.337442 Eh
Thermal correction to Enthalpy 0.338386 Eh
Thermal correction to Gibbs Free Energy 0.259878 Eh
Sum of electronic and zero-point Energies -1573.831243 Eh
Sum of electronic and thermal Energies -1573.808600 Eh
Sum of electronic and thermal Enthalpies -1573.807656 Eh
Sum of electronic and thermal Free Energies -1573.886165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5184 7.1560 -0.2819 7.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9442 -146.0024 -153.6160 -12.6740 9.9163 12.3292

JOB |

Energies

Energy Value Units
SCF Done: -1574.14604268 Eh

Energy Value Units
HF -1574.1460427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5184 7.1560 -0.2819 7.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9442 -146.0024 -153.6160 -12.6740 9.9163 12.3292

JOB |

Energies

Energy Value Units
SCF Done: -1574.14604268 Eh

Energy Value Units
HF -1574.1460427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5184 7.1560 -0.2819 7.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9442 -146.0024 -153.6160 -12.6740 9.9163 12.3292

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1574.22785351 Eh

Energy Value Units
HF -1574.2278535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5220 6.9828 -0.2351 7.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3976 -145.7756 -153.0689 -12.0314 9.6909 12.2170

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