GENERAL INFO

Title: tembotrione_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377524
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: -2267.13397955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9805 -1.1937 2.3203 2.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7634 -184.7208 -177.7198 18.0268 -18.4215 -4.9582

JOB |

Energies

Energy Value Units
SCF Done: -2267.13397955 Eh
Zero-point correction 0.316088 Eh
Thermal correction to Energy 0.342568 Eh
Thermal correction to Enthalpy 0.343512 Eh
Thermal correction to Gibbs Free Energy 0.258167 Eh
Sum of electronic and zero-point Energies -2266.817892 Eh
Sum of electronic and thermal Energies -2266.791411 Eh
Sum of electronic and thermal Enthalpies -2266.790467 Eh
Sum of electronic and thermal Free Energies -2266.875813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9805 -1.1937 2.3203 2.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7634 -184.7208 -177.7198 18.0267 -18.4215 -4.9582

JOB |

Energies

Energy Value Units
SCF Done: -2267.13397955 Eh

Energy Value Units
HF -2267.1339796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9805 -1.1937 2.3203 2.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7634 -184.7208 -177.7198 18.0267 -18.4215 -4.9582

JOB |

Energies

Energy Value Units
SCF Done: -2267.13397955 Eh

Energy Value Units
HF -2267.1339796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9805 -1.1937 2.3203 2.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7634 -184.7208 -177.7198 18.0267 -18.4215 -4.9582

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2267.28148250 Eh

Energy Value Units
HF -2267.2814825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8824 -1.0820 2.2202 2.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6155 -183.1766 -176.5382 17.3207 -17.5801 -4.6012

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