GENERAL INFO

Title: fenoxanil_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400239
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18Cl2N2O2
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: -1763.13460437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7538 2.6978 6.4264 7.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4246 -143.4614 -148.1731 -2.8539 -22.0620 -13.9874

JOB |

Energies

Energy Value Units
SCF Done: -1763.13460437 Eh
Zero-point correction 0.307498 Eh
Thermal correction to Energy 0.329548 Eh
Thermal correction to Enthalpy 0.330492 Eh
Thermal correction to Gibbs Free Energy 0.255447 Eh
Sum of electronic and zero-point Energies -1762.827106 Eh
Sum of electronic and thermal Energies -1762.805056 Eh
Sum of electronic and thermal Enthalpies -1762.804112 Eh
Sum of electronic and thermal Free Energies -1762.879157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7538 2.6978 6.4264 7.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4246 -143.4614 -148.1731 -2.8539 -22.0620 -13.9874

JOB |

Energies

Energy Value Units
SCF Done: -1763.13460437 Eh

Energy Value Units
HF -1763.1346044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7538 2.6978 6.4264 7.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4246 -143.4614 -148.1731 -2.8539 -22.0620 -13.9874

JOB |

Energies

Energy Value Units
SCF Done: -1763.13460437 Eh

Energy Value Units
HF -1763.1346044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7538 2.6978 6.4264 7.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4246 -143.4614 -148.1731 -2.8539 -22.0620 -13.9874

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1763.20072092 Eh

Energy Value Units
HF -1763.2007209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7536 2.8365 6.4693 7.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1760 -143.0504 -147.9664 -2.6212 -22.0885 -13.8817

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