GENERAL INFO

Title: flumorph_E_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399611
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H22FNO4
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: -1269.35815837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7877 0.3146 -3.7839 4.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8713 -152.4234 -171.5123 -11.4702 0.5043 11.1805

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Energies

Energy Value Units
SCF Done: -1269.35815837 Eh
Zero-point correction 0.395708 Eh
Thermal correction to Energy 0.420250 Eh
Thermal correction to Enthalpy 0.421194 Eh
Thermal correction to Gibbs Free Energy 0.339297 Eh
Sum of electronic and zero-point Energies -1268.962450 Eh
Sum of electronic and thermal Energies -1268.937909 Eh
Sum of electronic and thermal Enthalpies -1268.936965 Eh
Sum of electronic and thermal Free Energies -1269.018861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7877 0.3146 -3.7839 4.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8713 -152.4234 -171.5123 -11.4702 0.5043 11.1805

JOB |

Energies

Energy Value Units
SCF Done: -1269.35815837 Eh

Energy Value Units
HF -1269.3581584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7877 0.3146 -3.7839 4.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8713 -152.4234 -171.5123 -11.4702 0.5043 11.1805

JOB |

Energies

Energy Value Units
SCF Done: -1269.35815837 Eh

Energy Value Units
HF -1269.3581584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7877 0.3146 -3.7839 4.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8713 -152.4234 -171.5123 -11.4702 0.5043 11.1805

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1269.44424104 Eh

Energy Value Units
HF -1269.444241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8360 0.3243 -3.8653 4.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6616 -152.0883 -170.9839 -10.3556 0.1511 11.0653

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