GENERAL INFO

Title: dicamba_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244936
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H6Cl2O3
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: -1454.76331146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6373 0.0055 -3.8983 4.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6437 -70.3402 -95.2533 -1.2303 2.4307 -6.5870

JOB |

Energies

Energy Value Units
SCF Done: -1454.76331146 Eh
Zero-point correction 0.127289 Eh
Thermal correction to Energy 0.139807 Eh
Thermal correction to Enthalpy 0.140751 Eh
Thermal correction to Gibbs Free Energy 0.087304 Eh
Sum of electronic and zero-point Energies -1454.636023 Eh
Sum of electronic and thermal Energies -1454.623505 Eh
Sum of electronic and thermal Enthalpies -1454.622560 Eh
Sum of electronic and thermal Free Energies -1454.676007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6373 0.0055 -3.8983 4.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6437 -70.3402 -95.2533 -1.2303 2.4307 -6.5870

JOB |

Energies

Energy Value Units
SCF Done: -1454.76331146 Eh

Energy Value Units
HF -1454.7633115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6373 0.0055 -3.8983 4.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6437 -70.3402 -95.2533 -1.2303 2.4307 -6.5870

JOB |

Energies

Energy Value Units
SCF Done: -1454.76331146 Eh

Energy Value Units
HF -1454.7633115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6373 0.0055 -3.8983 4.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6437 -70.3402 -95.2533 -1.2303 2.4307 -6.5870

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1454.81107393 Eh

Energy Value Units
HF -1454.8110739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6657 0.0624 -3.8143 4.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6030 -70.4475 -94.6255 -1.0988 2.6336 -6.5259

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