GENERAL INFO

Title: Fenhexamid_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452654
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: -1669.66518750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0132 -2.5080 -3.8377 4.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8057 -128.3046 -135.2709 6.1513 4.7899 -3.8022

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Energies

Energy Value Units
SCF Done: -1669.66518750 Eh
Zero-point correction 0.289735 Eh
Thermal correction to Energy 0.307942 Eh
Thermal correction to Enthalpy 0.308886 Eh
Thermal correction to Gibbs Free Energy 0.242205 Eh
Sum of electronic and zero-point Energies -1669.375453 Eh
Sum of electronic and thermal Energies -1669.357246 Eh
Sum of electronic and thermal Enthalpies -1669.356302 Eh
Sum of electronic and thermal Free Energies -1669.422982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0132 -2.5080 -3.8377 4.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8057 -128.3046 -135.2709 6.1513 4.7899 -3.8022

JOB |

Energies

Energy Value Units
SCF Done: -1669.66518749 Eh

Energy Value Units
HF -1669.6651875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0132 -2.5080 -3.8377 4.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8057 -128.3046 -135.2709 6.1513 4.7899 -3.8022

JOB |

Energies

Energy Value Units
SCF Done: -1669.66518750 Eh

Energy Value Units
HF -1669.6651875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0132 -2.5080 -3.8377 4.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8057 -128.3046 -135.2709 6.1513 4.7899 -3.8022

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1669.72462652 Eh

Energy Value Units
HF -1669.7246265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9869 -2.4130 -3.8030 4.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7264 -127.7429 -134.7077 6.4173 4.8182 -3.7656

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