GENERAL INFO

Title: pentoxazone_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365293
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: -1574.14606561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1831 -4.0491 2.7058 5.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4775 -147.2298 -155.7272 0.1408 -3.3226 -13.3350

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Energies

Energy Value Units
SCF Done: -1574.14606561 Eh
Zero-point correction 0.314769 Eh
Thermal correction to Energy 0.337475 Eh
Thermal correction to Enthalpy 0.338419 Eh
Thermal correction to Gibbs Free Energy 0.259558 Eh
Sum of electronic and zero-point Energies -1573.831297 Eh
Sum of electronic and thermal Energies -1573.808591 Eh
Sum of electronic and thermal Enthalpies -1573.807646 Eh
Sum of electronic and thermal Free Energies -1573.886508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1831 -4.0491 2.7058 5.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4774 -147.2298 -155.7272 0.1408 -3.3226 -13.3350

JOB |

Energies

Energy Value Units
SCF Done: -1574.14606561 Eh

Energy Value Units
HF -1574.1460656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1831 -4.0491 2.7058 5.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4774 -147.2298 -155.7272 0.1408 -3.3226 -13.3350

JOB |

Energies

Energy Value Units
SCF Done: -1574.14606561 Eh

Energy Value Units
HF -1574.1460656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1831 -4.0491 2.7058 5.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4775 -147.2298 -155.7272 0.1408 -3.3226 -13.3350

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1574.22785227 Eh

Energy Value Units
HF -1574.2278523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1440 -4.0204 2.6102 5.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4270 -146.8469 -155.1392 0.1681 -2.8644 -13.1395

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