GENERAL INFO

Title: fenoxanil_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400240
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: -1763.13438870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3451 3.0486 6.0820 6.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8070 -147.8894 -144.9835 -4.1429 -18.3269 -17.0854

JOB |

Energies

Energy Value Units
SCF Done: -1763.13438870 Eh
Zero-point correction 0.307126 Eh
Thermal correction to Energy 0.329303 Eh
Thermal correction to Enthalpy 0.330248 Eh
Thermal correction to Gibbs Free Energy 0.254960 Eh
Sum of electronic and zero-point Energies -1762.827263 Eh
Sum of electronic and thermal Energies -1762.805085 Eh
Sum of electronic and thermal Enthalpies -1762.804141 Eh
Sum of electronic and thermal Free Energies -1762.879429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3451 3.0486 6.0820 6.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8070 -147.8894 -144.9835 -4.1429 -18.3269 -17.0854

JOB |

Energies

Energy Value Units
SCF Done: -1763.13438870 Eh

Energy Value Units
HF -1763.1343887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3451 3.0486 6.0820 6.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8070 -147.8894 -144.9835 -4.1429 -18.3269 -17.0854

JOB |

Energies

Energy Value Units
SCF Done: -1763.13438870 Eh

Energy Value Units
HF -1763.1343887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3451 3.0486 6.0820 6.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8070 -147.8894 -144.9835 -4.1429 -18.3269 -17.0854

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1763.20045328 Eh

Energy Value Units
HF -1763.2004533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3578 3.1769 6.1061 7.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5427 -147.3587 -144.7980 -3.8954 -18.4169 -17.0747

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