GENERAL INFO

Title: Fenhexamid_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452655
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1669.66458092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0994 2.9078 -5.3426 6.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1824 -125.7849 -133.4558 -0.0436 7.1924 0.3354

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Energies

Energy Value Units
SCF Done: -1669.66458092 Eh
Zero-point correction 0.289134 Eh
Thermal correction to Energy 0.307452 Eh
Thermal correction to Enthalpy 0.308396 Eh
Thermal correction to Gibbs Free Energy 0.241705 Eh
Sum of electronic and zero-point Energies -1669.375447 Eh
Sum of electronic and thermal Energies -1669.357129 Eh
Sum of electronic and thermal Enthalpies -1669.356185 Eh
Sum of electronic and thermal Free Energies -1669.422876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0994 2.9078 -5.3426 6.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1824 -125.7849 -133.4558 -0.0436 7.1924 0.3354

JOB |

Energies

Energy Value Units
SCF Done: -1669.66458092 Eh

Energy Value Units
HF -1669.6645809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0994 2.9078 -5.3426 6.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1824 -125.7849 -133.4558 -0.0436 7.1924 0.3354

JOB |

Energies

Energy Value Units
SCF Done: -1669.66458092 Eh

Energy Value Units
HF -1669.6645809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0994 2.9078 -5.3426 6.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1824 -125.7849 -133.4558 -0.0436 7.1924 0.3354

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1669.72384579 Eh

Energy Value Units
HF -1669.7238458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0843 2.9561 -5.3097 6.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1440 -125.3161 -132.9074 0.3322 7.0934 0.3572

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