GENERAL INFO

Title: flurtamone_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358356
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H14F3NO2
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: -1199.48582452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2428 6.3458 3.2949 7.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2755 -129.0403 -134.3271 -5.9830 0.8055 -4.4949

JOB |

Energies

Energy Value Units
SCF Done: -1199.48582452 Eh
Zero-point correction 0.285073 Eh
Thermal correction to Energy 0.305603 Eh
Thermal correction to Enthalpy 0.306547 Eh
Thermal correction to Gibbs Free Energy 0.232997 Eh
Sum of electronic and zero-point Energies -1199.200751 Eh
Sum of electronic and thermal Energies -1199.180222 Eh
Sum of electronic and thermal Enthalpies -1199.179278 Eh
Sum of electronic and thermal Free Energies -1199.252827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2428 6.3458 3.2949 7.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2755 -129.0403 -134.3271 -5.9830 0.8055 -4.4949

JOB |

Energies

Energy Value Units
SCF Done: -1199.48582452 Eh

Energy Value Units
HF -1199.4858245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2428 6.3458 3.2949 7.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2755 -129.0403 -134.3271 -5.9830 0.8055 -4.4949

JOB |

Energies

Energy Value Units
SCF Done: -1199.48582452 Eh

Energy Value Units
HF -1199.4858245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2428 6.3458 3.2949 7.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2755 -129.0403 -134.3271 -5.9830 0.8055 -4.4949

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1199.56664561 Eh

Energy Value Units
HF -1199.5666456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1216 6.4346 3.2223 7.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5516 -128.6741 -133.9536 -6.0236 0.7527 -4.4435

Report data Creative Commons License
This HTML file Creative Commons License