GENERAL INFO

Title: fenhexamid_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432357
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: -1669.67179568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1062 2.6054 -4.6969 5.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7903 -122.0895 -133.8592 3.5553 -6.0727 -4.9459

JOB |

Energies

Energy Value Units
SCF Done: -1669.67179568 Eh
Zero-point correction 0.289246 Eh
Thermal correction to Energy 0.306740 Eh
Thermal correction to Enthalpy 0.307684 Eh
Thermal correction to Gibbs Free Energy 0.243899 Eh
Sum of electronic and zero-point Energies -1669.382550 Eh
Sum of electronic and thermal Energies -1669.365056 Eh
Sum of electronic and thermal Enthalpies -1669.364112 Eh
Sum of electronic and thermal Free Energies -1669.427896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1062 2.6054 -4.6969 5.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7903 -122.0895 -133.8592 3.5553 -6.0727 -4.9459

JOB |

Energies

Energy Value Units
SCF Done: -1669.67179568 Eh

Energy Value Units
HF -1669.6717957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1062 2.6054 -4.6969 5.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7903 -122.0895 -133.8592 3.5553 -6.0727 -4.9459

JOB |

Energies

Energy Value Units
SCF Done: -1669.67179568 Eh

Energy Value Units
HF -1669.6717957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1062 2.6054 -4.6969 5.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7903 -122.0895 -133.8592 3.5553 -6.0727 -4.9459

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1669.73134378 Eh

Energy Value Units
HF -1669.7313438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0744 2.6283 -4.6617 5.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5604 -121.8463 -133.3080 3.0674 -5.9856 -4.8551

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