GENERAL INFO

Title: diclosulam_CONF82_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431460
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H10Cl2FN5O3S
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: -2419.61484490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4730 9.1110 4.5892 11.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9244 -153.1382 -166.7642 7.2132 18.1566 -6.8299

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Energies

Energy Value Units
SCF Done: -2419.61484490 Eh
Zero-point correction 0.233869 Eh
Thermal correction to Energy 0.256067 Eh
Thermal correction to Enthalpy 0.257011 Eh
Thermal correction to Gibbs Free Energy 0.179560 Eh
Sum of electronic and zero-point Energies -2419.380975 Eh
Sum of electronic and thermal Energies -2419.358778 Eh
Sum of electronic and thermal Enthalpies -2419.357834 Eh
Sum of electronic and thermal Free Energies -2419.435285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4730 9.1110 4.5892 11.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9244 -153.1382 -166.7642 7.2132 18.1566 -6.8299

JOB |

Energies

Energy Value Units
SCF Done: -2419.61484490 Eh

Energy Value Units
HF -2419.6148449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4730 9.1110 4.5892 11.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9244 -153.1382 -166.7642 7.2132 18.1566 -6.8299

JOB |

Energies

Energy Value Units
SCF Done: -2419.61484490 Eh

Energy Value Units
HF -2419.6148449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4730 9.1110 4.5892 11.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9244 -153.1382 -166.7642 7.2132 18.1566 -6.8299

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2419.75629311 Eh

Energy Value Units
HF -2419.7562931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2839 8.9524 4.4837 11.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5253 -152.2030 -165.5309 6.6114 17.8187 -6.9993

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