GENERAL INFO

Title: pentoxazone_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286381
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: -1574.14594951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7826 -6.5449 -1.6961 7.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1970 -138.5535 -163.0023 7.2239 10.5923 -5.6753

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Energies

Energy Value Units
SCF Done: -1574.14594951 Eh
Zero-point correction 0.314759 Eh
Thermal correction to Energy 0.337476 Eh
Thermal correction to Enthalpy 0.338420 Eh
Thermal correction to Gibbs Free Energy 0.259382 Eh
Sum of electronic and zero-point Energies -1573.831191 Eh
Sum of electronic and thermal Energies -1573.808474 Eh
Sum of electronic and thermal Enthalpies -1573.807529 Eh
Sum of electronic and thermal Free Energies -1573.886568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7826 -6.5449 -1.6961 7.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1970 -138.5535 -163.0022 7.2239 10.5923 -5.6753

JOB |

Energies

Energy Value Units
SCF Done: -1574.14594951 Eh

Energy Value Units
HF -1574.1459495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7826 -6.5449 -1.6961 7.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1970 -138.5535 -163.0023 7.2239 10.5923 -5.6753

JOB |

Energies

Energy Value Units
SCF Done: -1574.14594951 Eh

Energy Value Units
HF -1574.1459495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7826 -6.5449 -1.6961 7.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1970 -138.5535 -163.0022 7.2239 10.5923 -5.6753

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1574.22774932 Eh

Energy Value Units
HF -1574.2277493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7696 -6.4038 -1.6168 7.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8134 -138.3671 -162.3526 6.7041 10.0863 -5.6706

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