GENERAL INFO

Title: fenhexamid_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432358
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
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: -1669.67334301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7803 -1.9027 3.4782 4.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2385 -131.9557 -130.3874 3.2501 -6.8161 4.5883

JOB |

Energies

Energy Value Units
SCF Done: -1669.67334301 Eh
Zero-point correction 0.289844 Eh
Thermal correction to Energy 0.308089 Eh
Thermal correction to Enthalpy 0.309033 Eh
Thermal correction to Gibbs Free Energy 0.242565 Eh
Sum of electronic and zero-point Energies -1669.383499 Eh
Sum of electronic and thermal Energies -1669.365254 Eh
Sum of electronic and thermal Enthalpies -1669.364310 Eh
Sum of electronic and thermal Free Energies -1669.430778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7803 -1.9027 3.4782 4.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2385 -131.9557 -130.3874 3.2501 -6.8161 4.5883

JOB |

Energies

Energy Value Units
SCF Done: -1669.67334301 Eh

Energy Value Units
HF -1669.673343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7803 -1.9027 3.4782 4.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2385 -131.9557 -130.3874 3.2501 -6.8161 4.5883

JOB |

Energies

Energy Value Units
SCF Done: -1669.67334301 Eh

Energy Value Units
HF -1669.673343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7803 -1.9027 3.4782 4.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2385 -131.9557 -130.3874 3.2501 -6.8161 4.5883

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1669.73308462 Eh

Energy Value Units
HF -1669.7330846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7466 -1.8295 3.4155 3.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1161 -131.4239 -129.8850 3.6297 -6.7527 4.4932

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