GENERAL INFO

Title: tembotrione_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377514
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2267.16478097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4909 -1.1958 2.6932 3.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3926 -190.2119 -177.8617 22.4637 -29.5975 -8.4164

JOB |

Energies

Energy Value Units
SCF Done: -2267.16478097 Eh
Zero-point correction 0.314673 Eh
Thermal correction to Energy 0.341290 Eh
Thermal correction to Enthalpy 0.342234 Eh
Thermal correction to Gibbs Free Energy 0.256847 Eh
Sum of electronic and zero-point Energies -2266.850108 Eh
Sum of electronic and thermal Energies -2266.823491 Eh
Sum of electronic and thermal Enthalpies -2266.822547 Eh
Sum of electronic and thermal Free Energies -2266.907934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4909 -1.1958 2.6932 3.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3926 -190.2119 -177.8617 22.4637 -29.5975 -8.4164

JOB |

Energies

Energy Value Units
SCF Done: -2267.16478097 Eh

Energy Value Units
HF -2267.164781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4909 -1.1958 2.6932 3.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3926 -190.2119 -177.8617 22.4637 -29.5975 -8.4164

JOB |

Energies

Energy Value Units
SCF Done: -2267.16478097 Eh

Energy Value Units
HF -2267.164781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4909 -1.1958 2.6932 3.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3926 -190.2119 -177.8617 22.4637 -29.5975 -8.4164

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2267.30705222 Eh

Energy Value Units
HF -2267.3070522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3864 -1.0929 2.5824 3.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2716 -188.7128 -176.6548 21.7885 -28.6050 -7.9585

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