GENERAL INFO

Title: tembotrione_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377522
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2267.16507012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8951 7.0461 -2.1881 7.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7777 -202.8083 -171.0424 -3.6757 -8.9326 8.3305

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Energies

Energy Value Units
SCF Done: -2267.16507012 Eh
Zero-point correction 0.314649 Eh
Thermal correction to Energy 0.341457 Eh
Thermal correction to Enthalpy 0.342401 Eh
Thermal correction to Gibbs Free Energy 0.254752 Eh
Sum of electronic and zero-point Energies -2266.850422 Eh
Sum of electronic and thermal Energies -2266.823613 Eh
Sum of electronic and thermal Enthalpies -2266.822669 Eh
Sum of electronic and thermal Free Energies -2266.910318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8951 7.0461 -2.1881 7.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7777 -202.8083 -171.0424 -3.6757 -8.9326 8.3305

JOB |

Energies

Energy Value Units
SCF Done: -2267.16507012 Eh

Energy Value Units
HF -2267.1650701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8951 7.0461 -2.1881 7.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7777 -202.8083 -171.0424 -3.6757 -8.9326 8.3305

JOB |

Energies

Energy Value Units
SCF Done: -2267.16507012 Eh

Energy Value Units
HF -2267.1650701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8951 7.0461 -2.1881 7.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7777 -202.8083 -171.0424 -3.6757 -8.9326 8.3305

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2267.30861069 Eh

Energy Value Units
HF -2267.3086107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7731 6.7808 -2.1852 7.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4936 -200.8120 -170.0842 -3.2013 -8.6879 8.0371

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