GENERAL INFO

Title: Fenhexamid_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452651
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

JOB |

Energies

Energy Value Units
SCF Done: -1669.67334303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7799 -1.9024 3.4870 4.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2159 -131.9575 -130.4007 3.2600 -6.7564 4.5915

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Energies

Energy Value Units
SCF Done: -1669.67334303 Eh
Zero-point correction 0.289855 Eh
Thermal correction to Energy 0.308093 Eh
Thermal correction to Enthalpy 0.309038 Eh
Thermal correction to Gibbs Free Energy 0.242585 Eh
Sum of electronic and zero-point Energies -1669.383488 Eh
Sum of electronic and thermal Energies -1669.365250 Eh
Sum of electronic and thermal Enthalpies -1669.364305 Eh
Sum of electronic and thermal Free Energies -1669.430758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7799 -1.9024 3.4870 4.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2159 -131.9575 -130.4007 3.2600 -6.7564 4.5915

JOB |

Energies

Energy Value Units
SCF Done: -1669.67334303 Eh

Energy Value Units
HF -1669.673343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7799 -1.9024 3.4870 4.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2159 -131.9575 -130.4007 3.2600 -6.7564 4.5915

JOB |

Energies

Energy Value Units
SCF Done: -1669.67334303 Eh

Energy Value Units
HF -1669.673343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7799 -1.9024 3.4870 4.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2159 -131.9575 -130.4007 3.2600 -6.7564 4.5915

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1669.73308386 Eh

Energy Value Units
HF -1669.7330839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7464 -1.8292 3.4235 3.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0948 -131.4257 -129.8977 3.6390 -6.6963 4.4961

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