GENERAL INFO

Title: isoxaflutole_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377622
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H12F3NO4S
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: -1632.49178856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9153 -1.9625 -6.5878 7.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1427 -142.7916 -156.3591 -5.0799 8.3665 -6.6075

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Energies

Energy Value Units
SCF Done: -1632.49178856 Eh
Zero-point correction 0.251125 Eh
Thermal correction to Energy 0.272122 Eh
Thermal correction to Enthalpy 0.273066 Eh
Thermal correction to Gibbs Free Energy 0.199367 Eh
Sum of electronic and zero-point Energies -1632.240664 Eh
Sum of electronic and thermal Energies -1632.219667 Eh
Sum of electronic and thermal Enthalpies -1632.218723 Eh
Sum of electronic and thermal Free Energies -1632.292422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9153 -1.9625 -6.5878 7.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1427 -142.7916 -156.3591 -5.0799 8.3665 -6.6075

JOB |

Energies

Energy Value Units
SCF Done: -1632.49178856 Eh

Energy Value Units
HF -1632.4917886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9153 -1.9625 -6.5878 7.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1427 -142.7916 -156.3591 -5.0799 8.3665 -6.6075

JOB |

Energies

Energy Value Units
SCF Done: -1632.49178856 Eh

Energy Value Units
HF -1632.4917886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9153 -1.9625 -6.5878 7.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1427 -142.7916 -156.3591 -5.0799 8.3665 -6.6075

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1632.62215408 Eh

Energy Value Units
HF -1632.6221541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9570 -1.9348 -6.2915 6.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9462 -141.9604 -155.1622 -4.7998 8.0630 -6.1837

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