GENERAL INFO

Title: isoxaflutole_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377616
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: -1632.49198300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7770 -2.3584 -7.0910 7.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0569 -143.0517 -156.6701 4.9351 -8.4175 -7.2314

JOB |

Energies

Energy Value Units
SCF Done: -1632.49198300 Eh
Zero-point correction 0.250864 Eh
Thermal correction to Energy 0.272821 Eh
Thermal correction to Enthalpy 0.273765 Eh
Thermal correction to Gibbs Free Energy 0.196587 Eh
Sum of electronic and zero-point Energies -1632.241119 Eh
Sum of electronic and thermal Energies -1632.219162 Eh
Sum of electronic and thermal Enthalpies -1632.218218 Eh
Sum of electronic and thermal Free Energies -1632.295396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7771 -2.3584 -7.0910 7.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0569 -143.0517 -156.6701 4.9351 -8.4175 -7.2314

JOB |

Energies

Energy Value Units
SCF Done: -1632.49198300 Eh

Energy Value Units
HF -1632.491983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7771 -2.3584 -7.0910 7.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0569 -143.0517 -156.6701 4.9351 -8.4175 -7.2314

JOB |

Energies

Energy Value Units
SCF Done: -1632.49198300 Eh

Energy Value Units
HF -1632.491983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7771 -2.3584 -7.0910 7.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0569 -143.0517 -156.6701 4.9351 -8.4175 -7.2314

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1632.62135961 Eh

Energy Value Units
HF -1632.6213596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8314 -2.3322 -6.7756 7.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8511 -142.2109 -155.4846 4.6345 -8.0972 -6.7721

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