GENERAL INFO

Title: tembotrione_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377518
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: -2267.16350213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7605 8.0370 -2.0017 8.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6255 -204.2023 -171.2990 -2.8307 -10.3665 8.5521

JOB |

Energies

Energy Value Units
SCF Done: -2267.16350213 Eh
Zero-point correction 0.314097 Eh
Thermal correction to Energy 0.341061 Eh
Thermal correction to Enthalpy 0.342005 Eh
Thermal correction to Gibbs Free Energy 0.254064 Eh
Sum of electronic and zero-point Energies -2266.849405 Eh
Sum of electronic and thermal Energies -2266.822441 Eh
Sum of electronic and thermal Enthalpies -2266.821497 Eh
Sum of electronic and thermal Free Energies -2266.909438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7605 8.0370 -2.0017 8.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6255 -204.2023 -171.2990 -2.8307 -10.3665 8.5521

JOB |

Energies

Energy Value Units
SCF Done: -2267.16350213 Eh

Energy Value Units
HF -2267.1635021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7605 8.0370 -2.0017 8.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6255 -204.2023 -171.2990 -2.8307 -10.3665 8.5521

JOB |

Energies

Energy Value Units
SCF Done: -2267.16350213 Eh

Energy Value Units
HF -2267.1635021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7605 8.0370 -2.0017 8.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6255 -204.2023 -171.2990 -2.8307 -10.3665 8.5521

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2267.30576243 Eh

Energy Value Units
HF -2267.3057624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6368 7.7510 -2.0090 8.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4400 -202.2161 -170.2997 -2.3445 -10.1136 8.2754

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