GENERAL INFO

Title: tembotrione_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377525
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H16ClF3O6S
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: -2267.13500494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7000 5.6784 -0.3121 7.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4286 -187.0292 -174.4214 -3.7491 1.8216 4.7372

JOB |

Energies

Energy Value Units
SCF Done: -2267.13500494 Eh
Zero-point correction 0.316417 Eh
Thermal correction to Energy 0.342742 Eh
Thermal correction to Enthalpy 0.343687 Eh
Thermal correction to Gibbs Free Energy 0.259072 Eh
Sum of electronic and zero-point Energies -2266.818588 Eh
Sum of electronic and thermal Energies -2266.792263 Eh
Sum of electronic and thermal Enthalpies -2266.791318 Eh
Sum of electronic and thermal Free Energies -2266.875933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7000 5.6784 -0.3121 7.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4286 -187.0292 -174.4214 -3.7491 1.8216 4.7372

JOB |

Energies

Energy Value Units
SCF Done: -2267.13500494 Eh

Energy Value Units
HF -2267.1350049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7000 5.6784 -0.3121 7.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4286 -187.0292 -174.4214 -3.7491 1.8216 4.7372

JOB |

Energies

Energy Value Units
SCF Done: -2267.13500494 Eh

Energy Value Units
HF -2267.1350049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7000 5.6784 -0.3121 7.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4286 -187.0292 -174.4214 -3.7491 1.8216 4.7372

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2267.28199466 Eh

Energy Value Units
HF -2267.2819947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4250 5.4296 -0.2929 7.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5049 -185.4417 -173.3443 -3.4964 1.6353 4.4877

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