GENERAL INFO

Title: isoxaflutole_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377624
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: -1632.46585294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2840 -1.1088 -4.8578 5.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1795 -143.5075 -154.2453 4.8971 -6.1744 -4.2545

JOB |

Energies

Energy Value Units
SCF Done: -1632.46585294 Eh
Zero-point correction 0.251957 Eh
Thermal correction to Energy 0.273838 Eh
Thermal correction to Enthalpy 0.274782 Eh
Thermal correction to Gibbs Free Energy 0.197276 Eh
Sum of electronic and zero-point Energies -1632.213896 Eh
Sum of electronic and thermal Energies -1632.192015 Eh
Sum of electronic and thermal Enthalpies -1632.191071 Eh
Sum of electronic and thermal Free Energies -1632.268577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2840 -1.1088 -4.8578 5.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1795 -143.5075 -154.2453 4.8971 -6.1744 -4.2545

JOB |

Energies

Energy Value Units
SCF Done: -1632.46585294 Eh

Energy Value Units
HF -1632.4658529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2840 -1.1088 -4.8578 5.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1795 -143.5075 -154.2453 4.8971 -6.1744 -4.2545

JOB |

Energies

Energy Value Units
SCF Done: -1632.46585294 Eh

Energy Value Units
HF -1632.4658529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2840 -1.1088 -4.8578 5.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1795 -143.5075 -154.2453 4.8971 -6.1744 -4.2545

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1632.59960823 Eh

Energy Value Units
HF -1632.5996082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2605 -1.0775 -4.6139 5.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0988 -142.6754 -153.0108 4.5894 -5.9212 -3.9204

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