GENERAL INFO

Title: tembotrione_CONF33_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377527
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: -2267.13288747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5238 4.1893 -1.9606 5.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5199 -189.7496 -169.1623 5.2418 -6.3845 5.9232

JOB |

Energies

Energy Value Units
SCF Done: -2267.13288747 Eh
Zero-point correction 0.316014 Eh
Thermal correction to Energy 0.342586 Eh
Thermal correction to Enthalpy 0.343530 Eh
Thermal correction to Gibbs Free Energy 0.257204 Eh
Sum of electronic and zero-point Energies -2266.816873 Eh
Sum of electronic and thermal Energies -2266.790302 Eh
Sum of electronic and thermal Enthalpies -2266.789357 Eh
Sum of electronic and thermal Free Energies -2266.875684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5238 4.1893 -1.9606 5.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5199 -189.7496 -169.1623 5.2418 -6.3845 5.9231

JOB |

Energies

Energy Value Units
SCF Done: -2267.13288747 Eh

Energy Value Units
HF -2267.1328875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5238 4.1893 -1.9606 5.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5199 -189.7496 -169.1623 5.2418 -6.3845 5.9231

JOB |

Energies

Energy Value Units
SCF Done: -2267.13288747 Eh

Energy Value Units
HF -2267.1328875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5238 4.1893 -1.9606 5.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5199 -189.7496 -169.1623 5.2418 -6.3845 5.9231

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2267.27988117 Eh

Energy Value Units
HF -2267.2798812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3517 4.0042 -1.9280 5.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8068 -187.9838 -168.4144 5.2523 -6.0975 5.6027

Report data Creative Commons License
This HTML file Creative Commons License