GENERAL INFO

Title: fluroxypyr_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378110
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H5Cl2FN2O3
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

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Energies

Energy Value Units
SCF Done: -1625.48358380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3965 1.8970 -0.4484 1.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9675 -101.8278 -101.1203 -13.1770 -6.4940 -1.4581

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Energies

Energy Value Units
SCF Done: -1625.48358380 Eh
Zero-point correction 0.125100 Eh
Thermal correction to Energy 0.139265 Eh
Thermal correction to Enthalpy 0.140210 Eh
Thermal correction to Gibbs Free Energy 0.082539 Eh
Sum of electronic and zero-point Energies -1625.358484 Eh
Sum of electronic and thermal Energies -1625.344318 Eh
Sum of electronic and thermal Enthalpies -1625.343374 Eh
Sum of electronic and thermal Free Energies -1625.401045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3965 1.8970 -0.4484 1.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9675 -101.8278 -101.1203 -13.1770 -6.4940 -1.4581

JOB |

Energies

Energy Value Units
SCF Done: -1625.48358380 Eh

Energy Value Units
HF -1625.4835838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3965 1.8970 -0.4484 1.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9675 -101.8278 -101.1203 -13.1770 -6.4940 -1.4581

JOB |

Energies

Energy Value Units
SCF Done: -1625.48358380 Eh

Energy Value Units
HF -1625.4835838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3965 1.8970 -0.4484 1.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9675 -101.8278 -101.1203 -13.1770 -6.4940 -1.4581

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1625.54405292 Eh

Energy Value Units
HF -1625.5440529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2922 1.8251 -0.5674 1.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0646 -101.1000 -100.6241 -12.9145 -6.6205 -1.3898

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