GENERAL INFO

Title: flutolanil_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424137
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: -1162.57977735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8955 6.3801 1.0593 7.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6145 -120.4683 -137.1405 -19.1733 -3.9700 -0.8184

JOB |

Energies

Energy Value Units
SCF Done: -1162.57977735 Eh
Zero-point correction 0.299944 Eh
Thermal correction to Energy 0.320856 Eh
Thermal correction to Enthalpy 0.321800 Eh
Thermal correction to Gibbs Free Energy 0.247457 Eh
Sum of electronic and zero-point Energies -1162.279833 Eh
Sum of electronic and thermal Energies -1162.258921 Eh
Sum of electronic and thermal Enthalpies -1162.257977 Eh
Sum of electronic and thermal Free Energies -1162.332320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8955 6.3801 1.0594 7.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6145 -120.4683 -137.1405 -19.1733 -3.9700 -0.8184

JOB |

Energies

Energy Value Units
SCF Done: -1162.57977735 Eh

Energy Value Units
HF -1162.5797773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8955 6.3801 1.0593 7.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6145 -120.4683 -137.1405 -19.1733 -3.9700 -0.8184

JOB |

Energies

Energy Value Units
SCF Done: -1162.57977735 Eh

Energy Value Units
HF -1162.5797773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8955 6.3801 1.0593 7.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6145 -120.4683 -137.1405 -19.1733 -3.9700 -0.8184

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1162.65746116 Eh

Energy Value Units
HF -1162.6574612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7335 6.2045 0.9835 7.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1735 -120.4436 -136.5856 -18.8611 -3.7929 -0.7073

Report data Creative Commons License
This HTML file Creative Commons License