GENERAL INFO

Title: flutolanil_CONF54_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424140
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1162.58644461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1600 -7.5477 1.9116 7.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4117 -128.3730 -138.1427 15.5943 6.8465 -0.2684

JOB |

Energies

Energy Value Units
SCF Done: -1162.58644461 Eh
Zero-point correction 0.300104 Eh
Thermal correction to Energy 0.320976 Eh
Thermal correction to Enthalpy 0.321920 Eh
Thermal correction to Gibbs Free Energy 0.247931 Eh
Sum of electronic and zero-point Energies -1162.286341 Eh
Sum of electronic and thermal Energies -1162.265469 Eh
Sum of electronic and thermal Enthalpies -1162.264524 Eh
Sum of electronic and thermal Free Energies -1162.338514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1600 -7.5477 1.9116 7.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4117 -128.3730 -138.1427 15.5943 6.8465 -0.2684

JOB |

Energies

Energy Value Units
SCF Done: -1162.58644461 Eh

Energy Value Units
HF -1162.5864446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1600 -7.5477 1.9116 7.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4117 -128.3730 -138.1427 15.5943 6.8465 -0.2684

JOB |

Energies

Energy Value Units
SCF Done: -1162.58644461 Eh

Energy Value Units
HF -1162.5864446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1600 -7.5477 1.9116 7.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4117 -128.3730 -138.1427 15.5943 6.8465 -0.2684

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1162.66454526 Eh

Energy Value Units
HF -1162.6645453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1266 -7.3004 1.8480 7.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2602 -128.0972 -137.5491 15.3451 6.3612 -0.1877

Report data Creative Commons License
This HTML file Creative Commons License