GENERAL INFO

Title: Fenhexamid_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452652
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C14H17Cl2NO2
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: -1669.67177593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0600 2.5486 4.7070 5.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8411 -122.2098 -133.7165 3.4774 6.2098 4.9843

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Energies

Energy Value Units
SCF Done: -1669.67177593 Eh
Zero-point correction 0.289522 Eh
Thermal correction to Energy 0.307796 Eh
Thermal correction to Enthalpy 0.308740 Eh
Thermal correction to Gibbs Free Energy 0.242376 Eh
Sum of electronic and zero-point Energies -1669.382254 Eh
Sum of electronic and thermal Energies -1669.363980 Eh
Sum of electronic and thermal Enthalpies -1669.363036 Eh
Sum of electronic and thermal Free Energies -1669.429400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0600 2.5486 4.7070 5.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8411 -122.2098 -133.7165 3.4774 6.2098 4.9843

JOB |

Energies

Energy Value Units
SCF Done: -1669.67177593 Eh

Energy Value Units
HF -1669.6717759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0600 2.5486 4.7070 5.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8411 -122.2098 -133.7165 3.4774 6.2098 4.9843

JOB |

Energies

Energy Value Units
SCF Done: -1669.67177593 Eh

Energy Value Units
HF -1669.6717759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0600 2.5486 4.7070 5.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8411 -122.2098 -133.7165 3.4774 6.2098 4.9843

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1669.73131723 Eh

Energy Value Units
HF -1669.7313172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0279 2.5721 4.6713 5.4308

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6104 -121.9617 -133.1681 2.9920 6.1239 4.8879

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