GENERAL INFO

Title: Flupyrimin_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353108
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H9ClF3N3O
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: -1500.38266016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3862 -14.6153 2.9208 16.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6110 -116.7977 -125.5183 17.3537 -2.9881 2.8004

JOB |

Energies

Energy Value Units
SCF Done: -1500.38266016 Eh
Zero-point correction 0.207100 Eh
Thermal correction to Energy 0.224881 Eh
Thermal correction to Enthalpy 0.225825 Eh
Thermal correction to Gibbs Free Energy 0.156444 Eh
Sum of electronic and zero-point Energies -1500.175560 Eh
Sum of electronic and thermal Energies -1500.157779 Eh
Sum of electronic and thermal Enthalpies -1500.156835 Eh
Sum of electronic and thermal Free Energies -1500.226217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3862 -14.6153 2.9208 16.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6110 -116.7977 -125.5183 17.3537 -2.9881 2.8004

JOB |

Energies

Energy Value Units
SCF Done: -1500.38266016 Eh

Energy Value Units
HF -1500.3826602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3862 -14.6153 2.9208 16.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6110 -116.7977 -125.5183 17.3537 -2.9881 2.8004

JOB |

Energies

Energy Value Units
SCF Done: -1500.38266016 Eh

Energy Value Units
HF -1500.3826602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3862 -14.6153 2.9208 16.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6110 -116.7977 -125.5183 17.3537 -2.9881 2.8004

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1500.45772438 Eh

Energy Value Units
HF -1500.4577244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2408 -14.3973 2.9713 15.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9386 -116.5266 -124.9790 17.2457 -2.9709 2.7948

Report data Creative Commons License
This HTML file Creative Commons License