GENERAL INFO

Title: fluridone_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358386
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: -1162.35340649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2674 8.9107 -3.8830 10.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8028 -114.0986 -137.6910 -16.8279 -8.2293 2.7660

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Energies

Energy Value Units
SCF Done: -1162.35340649 Eh
Zero-point correction 0.286787 Eh
Thermal correction to Energy 0.306624 Eh
Thermal correction to Enthalpy 0.307568 Eh
Thermal correction to Gibbs Free Energy 0.236444 Eh
Sum of electronic and zero-point Energies -1162.066619 Eh
Sum of electronic and thermal Energies -1162.046782 Eh
Sum of electronic and thermal Enthalpies -1162.045838 Eh
Sum of electronic and thermal Free Energies -1162.116962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2674 8.9107 -3.8830 10.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8028 -114.0986 -137.6910 -16.8279 -8.2293 2.7660

JOB |

Energies

Energy Value Units
SCF Done: -1162.35340649 Eh

Energy Value Units
HF -1162.3534065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2674 8.9107 -3.8830 10.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8028 -114.0986 -137.6910 -16.8279 -8.2293 2.7660

JOB |

Energies

Energy Value Units
SCF Done: -1162.35340649 Eh

Energy Value Units
HF -1162.3534065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2674 8.9107 -3.8830 10.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8028 -114.0986 -137.6910 -16.8279 -8.2293 2.7660

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1162.43163178 Eh

Energy Value Units
HF -1162.4316318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1462 8.8706 -3.7734 10.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4106 -114.1587 -137.1733 -16.5352 -7.8926 2.5553

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