GENERAL INFO

Title: fenhexamid_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432354
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1669.66504910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2898 1.9943 -5.8692 6.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4924 -122.5182 -135.0617 3.3403 -5.2566 -6.1937

JOB |

Energies

Energy Value Units
SCF Done: -1669.66504910 Eh
Zero-point correction 0.289463 Eh
Thermal correction to Energy 0.307629 Eh
Thermal correction to Enthalpy 0.308573 Eh
Thermal correction to Gibbs Free Energy 0.242840 Eh
Sum of electronic and zero-point Energies -1669.375587 Eh
Sum of electronic and thermal Energies -1669.357421 Eh
Sum of electronic and thermal Enthalpies -1669.356476 Eh
Sum of electronic and thermal Free Energies -1669.422210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2898 1.9943 -5.8692 6.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4924 -122.5182 -135.0617 3.3403 -5.2566 -6.1937

JOB |

Energies

Energy Value Units
SCF Done: -1669.66504910 Eh

Energy Value Units
HF -1669.6650491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2898 1.9943 -5.8692 6.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4924 -122.5182 -135.0617 3.3403 -5.2566 -6.1937

JOB |

Energies

Energy Value Units
SCF Done: -1669.66504910 Eh

Energy Value Units
HF -1669.6650491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2898 1.9943 -5.8692 6.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4924 -122.5182 -135.0617 3.3403 -5.2566 -6.1937

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1669.72424458 Eh

Energy Value Units
HF -1669.7242446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2485 2.0296 -5.8381 6.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2017 -122.2679 -134.4910 2.8306 -5.1945 -6.1204

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