GENERAL INFO

Title: fluridone_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278203
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

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Energies

Energy Value Units
SCF Done: -1162.35341424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3031 8.8089 -3.6573 10.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8706 -114.1757 -137.4674 -17.3607 -7.0483 2.7542

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Energies

Energy Value Units
SCF Done: -1162.35341424 Eh
Zero-point correction 0.286715 Eh
Thermal correction to Energy 0.306602 Eh
Thermal correction to Enthalpy 0.307546 Eh
Thermal correction to Gibbs Free Energy 0.235802 Eh
Sum of electronic and zero-point Energies -1162.066700 Eh
Sum of electronic and thermal Energies -1162.046813 Eh
Sum of electronic and thermal Enthalpies -1162.045868 Eh
Sum of electronic and thermal Free Energies -1162.117612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3031 8.8089 -3.6573 10.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8706 -114.1757 -137.4674 -17.3607 -7.0483 2.7542

JOB |

Energies

Energy Value Units
SCF Done: -1162.35341424 Eh

Energy Value Units
HF -1162.3534142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3031 8.8089 -3.6573 10.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8706 -114.1757 -137.4674 -17.3607 -7.0483 2.7542

JOB |

Energies

Energy Value Units
SCF Done: -1162.35341424 Eh

Energy Value Units
HF -1162.3534142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3031 8.8089 -3.6573 10.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8706 -114.1757 -137.4674 -17.3607 -7.0483 2.7542

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1162.43157331 Eh

Energy Value Units
HF -1162.4315733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1814 8.7666 -3.5535 9.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4026 -114.2374 -136.9479 -17.0752 -6.7405 2.5442

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