GENERAL INFO

Title: isoxaflutole_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377621
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

JOB |

Energies

Energy Value Units
SCF Done: -1632.49179271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9306 -1.9559 -6.6086 7.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0713 -142.8843 -156.3298 4.9199 -8.3098 -6.6056

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Energies

Energy Value Units
SCF Done: -1632.49179271 Eh
Zero-point correction 0.251172 Eh
Thermal correction to Energy 0.273068 Eh
Thermal correction to Enthalpy 0.274012 Eh
Thermal correction to Gibbs Free Energy 0.197205 Eh
Sum of electronic and zero-point Energies -1632.240621 Eh
Sum of electronic and thermal Energies -1632.218725 Eh
Sum of electronic and thermal Enthalpies -1632.217781 Eh
Sum of electronic and thermal Free Energies -1632.294588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9306 -1.9559 -6.6086 7.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0713 -142.8843 -156.3298 4.9199 -8.3098 -6.6056

JOB |

Energies

Energy Value Units
SCF Done: -1632.49179271 Eh

Energy Value Units
HF -1632.4917927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9306 -1.9559 -6.6086 7.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0713 -142.8843 -156.3298 4.9199 -8.3098 -6.6056

JOB |

Energies

Energy Value Units
SCF Done: -1632.49179271 Eh

Energy Value Units
HF -1632.4917927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9306 -1.9559 -6.6086 7.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0713 -142.8843 -156.3298 4.9199 -8.3098 -6.6056

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1632.62215979 Eh

Energy Value Units
HF -1632.6221598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9708 -1.9296 -6.3121 6.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8700 -142.0483 -155.1336 4.6460 -8.0063 -6.1801

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