GENERAL INFO

Title: isoxaflutole_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377617
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1632.49254252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6556 -3.0029 -3.7745 6.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2938 -132.2032 -151.6411 5.2158 -4.0867 -7.7550

JOB |

Energies

Energy Value Units
SCF Done: -1632.49254252 Eh
Zero-point correction 0.250829 Eh
Thermal correction to Energy 0.272780 Eh
Thermal correction to Enthalpy 0.273724 Eh
Thermal correction to Gibbs Free Energy 0.196602 Eh
Sum of electronic and zero-point Energies -1632.241713 Eh
Sum of electronic and thermal Energies -1632.219763 Eh
Sum of electronic and thermal Enthalpies -1632.218818 Eh
Sum of electronic and thermal Free Energies -1632.295940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6556 -3.0029 -3.7745 6.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2938 -132.2032 -151.6411 5.2158 -4.0867 -7.7550

JOB |

Energies

Energy Value Units
SCF Done: -1632.49254252 Eh

Energy Value Units
HF -1632.4925425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6556 -3.0029 -3.7745 6.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2938 -132.2032 -151.6411 5.2158 -4.0867 -7.7550

JOB |

Energies

Energy Value Units
SCF Done: -1632.49254252 Eh

Energy Value Units
HF -1632.4925425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6556 -3.0029 -3.7745 6.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2938 -132.2032 -151.6411 5.2158 -4.0867 -7.7550

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1632.62198575 Eh

Energy Value Units
HF -1632.6219857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5468 -3.0776 -3.4740 5.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0528 -131.5882 -150.4793 5.3798 -4.3197 -7.4104

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