GENERAL INFO

Title: fluroxypyr_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244895
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: -1625.48041642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2350 4.9953 0.1753 5.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1580 -102.7768 -98.3796 1.6129 3.2090 1.3689

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Energies

Energy Value Units
SCF Done: -1625.48041642 Eh
Zero-point correction 0.124878 Eh
Thermal correction to Energy 0.139313 Eh
Thermal correction to Enthalpy 0.140257 Eh
Thermal correction to Gibbs Free Energy 0.081496 Eh
Sum of electronic and zero-point Energies -1625.355538 Eh
Sum of electronic and thermal Energies -1625.341104 Eh
Sum of electronic and thermal Enthalpies -1625.340160 Eh
Sum of electronic and thermal Free Energies -1625.398920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2350 4.9953 0.1753 5.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1580 -102.7768 -98.3796 1.6129 3.2090 1.3689

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Energies

Energy Value Units
SCF Done: -1625.48041642 Eh

Energy Value Units
HF -1625.4804164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2350 4.9953 0.1753 5.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1580 -102.7768 -98.3796 1.6129 3.2090 1.3689

JOB |

Energies

Energy Value Units
SCF Done: -1625.48041642 Eh

Energy Value Units
HF -1625.4804164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2350 4.9953 0.1753 5.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1580 -102.7768 -98.3796 1.6129 3.2090 1.3689

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1625.54090510 Eh

Energy Value Units
HF -1625.5409051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2062 4.9413 0.1468 5.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6106 -102.1527 -97.8615 0.9617 3.1432 1.3011

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