GENERAL INFO

Title: flutolanil_CONF45_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249687
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H16F3NO2
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: -1162.57915412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9409 10.7018 0.4142 10.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4867 -124.1626 -137.4459 -12.6428 4.2990 -2.0579

JOB |

Energies

Energy Value Units
SCF Done: -1162.57915412 Eh
Zero-point correction 0.299635 Eh
Thermal correction to Energy 0.320621 Eh
Thermal correction to Enthalpy 0.321565 Eh
Thermal correction to Gibbs Free Energy 0.247079 Eh
Sum of electronic and zero-point Energies -1162.279519 Eh
Sum of electronic and thermal Energies -1162.258534 Eh
Sum of electronic and thermal Enthalpies -1162.257589 Eh
Sum of electronic and thermal Free Energies -1162.332075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9409 10.7018 0.4142 10.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4867 -124.1626 -137.4460 -12.6428 4.2990 -2.0579

JOB |

Energies

Energy Value Units
SCF Done: -1162.57915412 Eh

Energy Value Units
HF -1162.5791541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9409 10.7018 0.4142 10.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4867 -124.1626 -137.4459 -12.6428 4.2990 -2.0579

JOB |

Energies

Energy Value Units
SCF Done: -1162.57915412 Eh

Energy Value Units
HF -1162.5791541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9409 10.7018 0.4142 10.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4867 -124.1626 -137.4459 -12.6428 4.2990 -2.0579

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1162.65691911 Eh

Energy Value Units
HF -1162.6569191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0169 10.5109 0.5000 10.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5593 -124.2040 -136.8831 -12.2810 4.2270 -2.1447

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