GENERAL INFO

Title: fenhexamid_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432355
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: -1669.66518804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0133 -2.5046 -3.8412 4.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8049 -128.2980 -135.2767 6.1486 4.7984 -3.7955

JOB |

Energies

Energy Value Units
SCF Done: -1669.66518804 Eh
Zero-point correction 0.289737 Eh
Thermal correction to Energy 0.307943 Eh
Thermal correction to Enthalpy 0.308887 Eh
Thermal correction to Gibbs Free Energy 0.242201 Eh
Sum of electronic and zero-point Energies -1669.375452 Eh
Sum of electronic and thermal Energies -1669.357245 Eh
Sum of electronic and thermal Enthalpies -1669.356301 Eh
Sum of electronic and thermal Free Energies -1669.422987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0133 -2.5046 -3.8412 4.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8049 -128.2980 -135.2767 6.1486 4.7984 -3.7955

JOB |

Energies

Energy Value Units
SCF Done: -1669.66518804 Eh

Energy Value Units
HF -1669.665188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0133 -2.5046 -3.8412 4.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8049 -128.2980 -135.2767 6.1486 4.7984 -3.7955

JOB |

Energies

Energy Value Units
SCF Done: -1669.66518804 Eh

Energy Value Units
HF -1669.665188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0133 -2.5046 -3.8412 4.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8049 -128.2980 -135.2767 6.1486 4.7984 -3.7955

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1669.72462694 Eh

Energy Value Units
HF -1669.7246269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9869 -2.4096 -3.8064 4.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7258 -127.7364 -134.7135 6.4146 4.8266 -3.7591

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