GENERAL INFO

Title: fenhexamid_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432356
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: -1669.67180536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7263 2.2951 -4.7815 5.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6685 -125.8632 -132.7022 -0.4454 -7.0191 -0.0574

JOB |

Energies

Energy Value Units
SCF Done: -1669.67180536 Eh
Zero-point correction 0.289083 Eh
Thermal correction to Energy 0.307506 Eh
Thermal correction to Enthalpy 0.308450 Eh
Thermal correction to Gibbs Free Energy 0.240658 Eh
Sum of electronic and zero-point Energies -1669.382723 Eh
Sum of electronic and thermal Energies -1669.364299 Eh
Sum of electronic and thermal Enthalpies -1669.363355 Eh
Sum of electronic and thermal Free Energies -1669.431147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7263 2.2951 -4.7815 5.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6685 -125.8632 -132.7022 -0.4454 -7.0191 -0.0574

JOB |

Energies

Energy Value Units
SCF Done: -1669.67180536 Eh

Energy Value Units
HF -1669.6718054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7263 2.2951 -4.7815 5.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6685 -125.8632 -132.7022 -0.4454 -7.0191 -0.0574

JOB |

Energies

Energy Value Units
SCF Done: -1669.67180536 Eh

Energy Value Units
HF -1669.6718054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7263 2.2951 -4.7815 5.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6685 -125.8632 -132.7022 -0.4454 -7.0191 -0.0574

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1669.73136363 Eh

Energy Value Units
HF -1669.7313636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7150 2.3376 -4.7385 5.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6979 -125.3879 -132.1666 -0.8060 -6.9113 -0.0432

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