GENERAL INFO

Title: fluridone_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278204
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H14F3NO
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: -1162.35322083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3019 9.2304 -2.0440 10.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0175 -115.8103 -136.9355 17.3144 6.3551 -1.3925

JOB |

Energies

Energy Value Units
SCF Done: -1162.35322083 Eh
Zero-point correction 0.286482 Eh
Thermal correction to Energy 0.306505 Eh
Thermal correction to Enthalpy 0.307450 Eh
Thermal correction to Gibbs Free Energy 0.235316 Eh
Sum of electronic and zero-point Energies -1162.066739 Eh
Sum of electronic and thermal Energies -1162.046715 Eh
Sum of electronic and thermal Enthalpies -1162.045771 Eh
Sum of electronic and thermal Free Energies -1162.117905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3019 9.2304 -2.0440 10.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0175 -115.8103 -136.9355 17.3144 6.3551 -1.3925

JOB |

Energies

Energy Value Units
SCF Done: -1162.35322083 Eh

Energy Value Units
HF -1162.3532208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3019 9.2304 -2.0440 10.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0175 -115.8103 -136.9355 17.3144 6.3551 -1.3925

JOB |

Energies

Energy Value Units
SCF Done: -1162.35322083 Eh

Energy Value Units
HF -1162.3532208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3019 9.2304 -2.0440 10.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0175 -115.8103 -136.9355 17.3144 6.3551 -1.3925

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1162.43140086 Eh

Energy Value Units
HF -1162.4314009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1834 9.1746 -1.9794 9.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5893 -115.7958 -136.4537 17.0391 6.0635 -1.4557

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