GENERAL INFO

Title: flurtamone_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358354
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: -1199.48549510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0966 10.6061 3.7316 11.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2067 -116.4635 -137.5004 14.5314 -1.4344 1.0085

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Energies

Energy Value Units
SCF Done: -1199.48549510 Eh
Zero-point correction 0.284713 Eh
Thermal correction to Energy 0.305336 Eh
Thermal correction to Enthalpy 0.306280 Eh
Thermal correction to Gibbs Free Energy 0.232189 Eh
Sum of electronic and zero-point Energies -1199.200782 Eh
Sum of electronic and thermal Energies -1199.180159 Eh
Sum of electronic and thermal Enthalpies -1199.179215 Eh
Sum of electronic and thermal Free Energies -1199.253306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0966 10.6061 3.7316 11.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2067 -116.4635 -137.5004 14.5314 -1.4344 1.0085

JOB |

Energies

Energy Value Units
SCF Done: -1199.48549510 Eh

Energy Value Units
HF -1199.4854951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0966 10.6061 3.7316 11.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2067 -116.4635 -137.5004 14.5313 -1.4344 1.0085

JOB |

Energies

Energy Value Units
SCF Done: -1199.48549510 Eh

Energy Value Units
HF -1199.4854951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0966 10.6061 3.7316 11.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2067 -116.4635 -137.5004 14.5313 -1.4344 1.0085

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1199.56637144 Eh

Energy Value Units
HF -1199.5663714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0634 10.5182 3.7060 11.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7639 -116.1684 -137.0795 13.6688 -1.3957 0.9630

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