GENERAL INFO

Title: fenoxanil_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400242
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: -1763.13460447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7543 2.6982 6.4271 7.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4223 -143.4602 -148.1706 -2.8567 -22.0572 -13.9921

JOB |

Energies

Energy Value Units
SCF Done: -1763.13460447 Eh
Zero-point correction 0.307499 Eh
Thermal correction to Energy 0.329549 Eh
Thermal correction to Enthalpy 0.330493 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
-0.7543 2.6982 6.4271 7.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4223 -143.4602 -148.1706 -2.8567 -22.0572 -13.9921

JOB |

Energies

Energy Value Units
SCF Done: -1763.13460447 Eh

Energy Value Units
HF -1763.1346045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7543 2.6982 6.4271 7.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4223 -143.4602 -148.1706 -2.8567 -22.0572 -13.9921

JOB |

Energies

Energy Value Units
SCF Done: -1763.13460447 Eh

Energy Value Units
HF -1763.1346045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7543 2.6982 6.4271 7.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4223 -143.4602 -148.1706 -2.8567 -22.0572 -13.9921

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1763.20072141 Eh

Energy Value Units
HF -1763.2007214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7541 2.8370 6.4700 7.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1734 -143.0492 -147.9640 -2.6239 -22.0837 -13.8864

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