GENERAL INFO

Title: flumorph_Z_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399599
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

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Energies

Energy Value Units
SCF Done: -1269.35922491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5030 1.8655 -4.4067 4.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3658 -150.1660 -159.8030 -2.0926 -5.4524 2.8844

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Energies

Energy Value Units
SCF Done: -1269.35922491 Eh
Zero-point correction 0.395687 Eh
Thermal correction to Energy 0.420210 Eh
Thermal correction to Enthalpy 0.421154 Eh
Thermal correction to Gibbs Free Energy 0.339543 Eh
Sum of electronic and zero-point Energies -1268.963538 Eh
Sum of electronic and thermal Energies -1268.939015 Eh
Sum of electronic and thermal Enthalpies -1268.938071 Eh
Sum of electronic and thermal Free Energies -1269.019682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5030 1.8655 -4.4067 4.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3658 -150.1660 -159.8030 -2.0926 -5.4524 2.8844

JOB |

Energies

Energy Value Units
SCF Done: -1269.35922491 Eh

Energy Value Units
HF -1269.3592249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5030 1.8655 -4.4067 4.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3658 -150.1660 -159.8030 -2.0926 -5.4524 2.8844

JOB |

Energies

Energy Value Units
SCF Done: -1269.35922491 Eh

Energy Value Units
HF -1269.3592249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5030 1.8655 -4.4067 4.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3658 -150.1660 -159.8030 -2.0926 -5.4524 2.8844

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1269.44529871 Eh

Energy Value Units
HF -1269.4452987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6015 1.9928 -4.3672 4.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0758 -149.8208 -159.6827 -2.4628 -5.0576 3.4362

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