GENERAL INFO

Title: isoxaflutole_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377626
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

JOB |

Energies

Energy Value Units
SCF Done: -1632.46583061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2735 -1.2286 -4.6717 5.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6152 -143.4023 -154.2512 -5.0072 7.2395 -4.6606

JOB |

Energies

Energy Value Units
SCF Done: -1632.46583061 Eh
Zero-point correction 0.251967 Eh
Thermal correction to Energy 0.273844 Eh
Thermal correction to Enthalpy 0.274788 Eh
Thermal correction to Gibbs Free Energy 0.197260 Eh
Sum of electronic and zero-point Energies -1632.213863 Eh
Sum of electronic and thermal Energies -1632.191987 Eh
Sum of electronic and thermal Enthalpies -1632.191043 Eh
Sum of electronic and thermal Free Energies -1632.268571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2735 -1.2286 -4.6717 5.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6152 -143.4023 -154.2512 -5.0072 7.2395 -4.6606

JOB |

Energies

Energy Value Units
SCF Done: -1632.46583061 Eh

Energy Value Units
HF -1632.4658306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2735 -1.2286 -4.6717 5.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6152 -143.4023 -154.2512 -5.0072 7.2395 -4.6606

JOB |

Energies

Energy Value Units
SCF Done: -1632.46583061 Eh

Energy Value Units
HF -1632.4658306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2735 -1.2286 -4.6717 5.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6152 -143.4023 -154.2512 -5.0072 7.2395 -4.6606

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1632.59957926 Eh

Energy Value Units
HF -1632.5995793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2523 -1.1929 -4.4295 5.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5273 -142.5660 -153.0161 -4.7109 6.9918 -4.3205

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