GENERAL INFO

Title: tembotrione_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377517
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: -2267.16350216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7604 8.0382 2.0000 8.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6198 -204.2006 -171.3028 2.8311 -10.3743 -8.5499

JOB |

Energies

Energy Value Units
SCF Done: -2267.16350216 Eh
Zero-point correction 0.314099 Eh
Thermal correction to Energy 0.341063 Eh
Thermal correction to Enthalpy 0.342007 Eh
Thermal correction to Gibbs Free Energy 0.254069 Eh
Sum of electronic and zero-point Energies -2266.849403 Eh
Sum of electronic and thermal Energies -2266.822440 Eh
Sum of electronic and thermal Enthalpies -2266.821495 Eh
Sum of electronic and thermal Free Energies -2266.909433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7604 8.0382 2.0000 8.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6198 -204.2005 -171.3028 2.8311 -10.3743 -8.5499

JOB |

Energies

Energy Value Units
SCF Done: -2267.16350216 Eh

Energy Value Units
HF -2267.1635022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7604 8.0382 2.0000 8.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6198 -204.2006 -171.3028 2.8311 -10.3743 -8.5499

JOB |

Energies

Energy Value Units
SCF Done: -2267.16350216 Eh

Energy Value Units
HF -2267.1635022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7604 8.0382 2.0000 8.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6198 -204.2006 -171.3028 2.8311 -10.3743 -8.5499

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2267.30576236 Eh

Energy Value Units
HF -2267.3057624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6366 7.7522 2.0073 8.4308

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4346 -202.2144 -170.3033 2.3448 -10.1212 -8.2733

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