GENERAL INFO

Title: fenoxanil_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400251
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

JOB |

Energies

Energy Value Units
SCF Done: -1763.11516482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5853 1.8081 3.7778 4.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8286 -141.7703 -145.3354 -0.5196 -11.6666 -10.1599

JOB |

Energies

Energy Value Units
SCF Done: -1763.11516482 Eh
Zero-point correction 0.307975 Eh
Thermal correction to Energy 0.330151 Eh
Thermal correction to Enthalpy 0.331096 Eh
Thermal correction to Gibbs Free Energy 0.255406 Eh
Sum of electronic and zero-point Energies -1762.807190 Eh
Sum of electronic and thermal Energies -1762.785014 Eh
Sum of electronic and thermal Enthalpies -1762.784069 Eh
Sum of electronic and thermal Free Energies -1762.859758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5853 1.8081 3.7778 4.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8286 -141.7703 -145.3354 -0.5196 -11.6666 -10.1599

JOB |

Energies

Energy Value Units
SCF Done: -1763.11516482 Eh

Energy Value Units
HF -1763.1151648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5853 1.8081 3.7778 4.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8286 -141.7703 -145.3354 -0.5196 -11.6666 -10.1599

JOB |

Energies

Energy Value Units
SCF Done: -1763.11516482 Eh

Energy Value Units
HF -1763.1151648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5853 1.8081 3.7778 4.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8286 -141.7703 -145.3354 -0.5196 -11.6666 -10.1599

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1763.18241212 Eh

Energy Value Units
HF -1763.1824121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5618 1.8896 3.7691 4.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4030 -141.3033 -145.0112 -0.3772 -11.6535 -10.0300

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