GENERAL INFO

Title: flutolanil_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424136
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: -1162.57975634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6231 6.5162 2.2504 7.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5049 -122.6058 -134.6342 18.4622 5.1947 -1.2518

JOB |

Energies

Energy Value Units
SCF Done: -1162.57975634 Eh
Zero-point correction 0.300008 Eh
Thermal correction to Energy 0.320864 Eh
Thermal correction to Enthalpy 0.321809 Eh
Thermal correction to Gibbs Free Energy 0.247577 Eh
Sum of electronic and zero-point Energies -1162.279749 Eh
Sum of electronic and thermal Energies -1162.258892 Eh
Sum of electronic and thermal Enthalpies -1162.257948 Eh
Sum of electronic and thermal Free Energies -1162.332180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6231 6.5162 2.2504 7.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5049 -122.6058 -134.6342 18.4622 5.1947 -1.2518

JOB |

Energies

Energy Value Units
SCF Done: -1162.57975634 Eh

Energy Value Units
HF -1162.5797563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6231 6.5162 2.2504 7.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5049 -122.6058 -134.6342 18.4622 5.1947 -1.2518

JOB |

Energies

Energy Value Units
SCF Done: -1162.57975634 Eh

Energy Value Units
HF -1162.5797563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6231 6.5162 2.2504 7.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5049 -122.6058 -134.6342 18.4622 5.1947 -1.2518

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1162.65745614 Eh

Energy Value Units
HF -1162.6574561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4686 6.3420 2.1505 7.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0295 -122.5197 -134.1475 18.1660 4.9805 -1.1248

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