GENERAL INFO

Title: fenpiclonil_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397574
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H6Cl2N2
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: -1452.88464505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3789 -4.9584 -5.3848 8.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7949 -96.9268 -105.5306 30.8516 9.6601 -5.7522

JOB |

Energies

Energy Value Units
SCF Done: -1452.88464505 Eh
Zero-point correction 0.142827 Eh
Thermal correction to Energy 0.155373 Eh
Thermal correction to Enthalpy 0.156317 Eh
Thermal correction to Gibbs Free Energy 0.102342 Eh
Sum of electronic and zero-point Energies -1452.741818 Eh
Sum of electronic and thermal Energies -1452.729272 Eh
Sum of electronic and thermal Enthalpies -1452.728328 Eh
Sum of electronic and thermal Free Energies -1452.782304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3789 -4.9584 -5.3848 8.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7949 -96.9268 -105.5306 30.8516 9.6601 -5.7522

JOB |

Energies

Energy Value Units
SCF Done: -1452.88464505 Eh

Energy Value Units
HF -1452.884645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3789 -4.9584 -5.3848 8.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7949 -96.9268 -105.5306 30.8516 9.6601 -5.7522

JOB |

Energies

Energy Value Units
SCF Done: -1452.88464505 Eh

Energy Value Units
HF -1452.884645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3789 -4.9584 -5.3848 8.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7949 -96.9268 -105.5306 30.8516 9.6601 -5.7522

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1452.93278880 Eh

Energy Value Units
HF -1452.9327888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3463 -4.9910 -5.3823 8.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0479 -96.9852 -105.0552 30.7478 9.7090 -5.7138

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