GENERAL INFO

Title: flumorph_Z_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399601
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: -1269.35865134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8180 2.4362 3.2620 4.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0055 -161.7465 -160.1782 -4.7158 12.0468 -20.0881

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Energies

Energy Value Units
SCF Done: -1269.35865134 Eh
Zero-point correction 0.395681 Eh
Thermal correction to Energy 0.420202 Eh
Thermal correction to Enthalpy 0.421146 Eh
Thermal correction to Gibbs Free Energy 0.339526 Eh
Sum of electronic and zero-point Energies -1268.962970 Eh
Sum of electronic and thermal Energies -1268.938449 Eh
Sum of electronic and thermal Enthalpies -1268.937505 Eh
Sum of electronic and thermal Free Energies -1269.019126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8180 2.4362 3.2620 4.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0055 -161.7465 -160.1782 -4.7158 12.0468 -20.0881

JOB |

Energies

Energy Value Units
SCF Done: -1269.35865134 Eh

Energy Value Units
HF -1269.3586513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8180 2.4362 3.2620 4.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0055 -161.7465 -160.1782 -4.7158 12.0468 -20.0881

JOB |

Energies

Energy Value Units
SCF Done: -1269.35865134 Eh

Energy Value Units
HF -1269.3586513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8180 2.4362 3.2620 4.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0055 -161.7465 -160.1782 -4.7158 12.0468 -20.0881

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1269.44468776 Eh

Energy Value Units
HF -1269.4446878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7975 2.6208 3.3604 4.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4648 -160.8014 -160.0131 -4.8751 11.1492 -19.6358

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